3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione

C102H83F2N17O7S — CID 163463404

IUPAC3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione
SMILESCc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.O=C(O)C1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.O=C1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C(=O)N1.Oc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4cn[nH]c4c3c3c2CCCC3)cc1
InChIInChI=1S/C22H18N4S.C21H17N3O3.C20H15F2N3O.C20H17N3O.C19H16N4O2/c1-12-24-18-7-6-13(10-20(18)27-12)22-15-5-3-2-4-14(15)21-16-11-23-26-17(16)8-9-19(21)25-22;25-13-4-1-11(2-5-13)20-15-9-12(21(26)27)3-6-14(15)19-16-10-22-24-17(16)7-8-18(19)23-20;21-14-7-10(26)8-15(22)19(14)20-12-4-2-1-3-11(12)18-13-9-23-25-16(13)5-6-17(18)24-20;24-14-8-5-12(6-9-14)19-16-4-2-1-3-15(16)18-17(22-19)10-7-13-11-21-23-20(13)18;24-16-8-5-12(19(25)22-16)18-11-4-2-1-3-10(11)17-13-9-20-23-14(13)6-7-15(17)21-18/h6-11H,2-5H2,1H3,(H,23,26);1-2,4-5,7-8,10,12,25H,3,6,9H2,(H,22,24)(H,26,27);5-9,26H,1-4H2,(H,23,25);5-11,24H,1-4H2,(H,21,23);5-7,9H,1-4,8H2,(H,20,23)(H,22,24,25)
InChIKeyBQNLGPBAPNCWPC-UHFFFAOYSA-N
MW1728.96 g/mol
LogP20.67
Rot. Bonds6

About 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione

3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione (PubChem CID 163463404) has the molecular formula C102H83F2N17O7S and a molecular weight of 1728.96 g/mol. Its IUPAC name is 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione
PubChem CID163463404
Molecular FormulaC102H83F2N17O7S
Molecular Weight1728.96 g/mol
Exact Mass1727.64
IUPAC Name3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione
SMILESCc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.O=C(O)C1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.O=C1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C(=O)N1.Oc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4cn[nH]c4c3c3c2CCCC3)cc1
InChIInChI=1S/C22H18N4S.C21H17N3O3.C20H15F2N3O.C20H17N3O.C19H16N4O2/c1-12-24-18-7-6-13(10-20(18)27-12)22-15-5-3-2-4-14(15)21-16-11-23-26-17(16)8-9-19(21)25-22;25-13-4-1-11(2-5-13)20-15-9-12(21(26)27)3-6-14(15)19-16-10-22-24-17(16)7-8-18(19)23-20;21-14-7-10(26)8-15(22)19(14)20-12-4-2-1-3-11(12)18-13-9-23-25-16(13)5-6-17(18)24-20;24-14-8-5-12(6-9-14)19-16-4-2-1-3-15(16)18-17(22-19)10-7-13-11-21-23-20(13)18;24-16-8-5-12(19(25)22-16)18-11-4-2-1-3-10(11)17-13-9-20-23-14(13)6-7-15(17)21-18/h6-11H,2-5H2,1H3,(H,23,26);1-2,4-5,7-8,10,12,25H,3,6,9H2,(H,22,24)(H,26,27);5-9,26H,1-4H2,(H,23,25);5-11,24H,1-4H2,(H,21,23);5-7,9H,1-4,8H2,(H,20,23)(H,22,24,25)
InChIKeyBQNLGPBAPNCWPC-UHFFFAOYSA-N
XLogP20.67
TPSA364.90 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001728.96
LogP ≤ 520.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione with MolForge

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Related Compounds

4-[C-(cyclohexen-1-yl)-N-(1H-indazol-6-yl)carbonimidoyl]phenol;3-[5-(5-ethenyl-1H-pyrazol-4-yl)-4-methyl-2-pyridinyl]piperidine-2,6-dione;3-fluoro-4-(9-methyl-8-propyl-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;7-(4-hydroxycyclohexa-1,5-dien-1-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine-9-carboxylic acid;2-methyl-6-(9-methyl-8-propyl-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-7-yl)-1,3-benzothiazole;propane;hydrofluoride
CID 160939596
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
CID 163448888
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
CID 163926760
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine
CID 164047973
3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;methane;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine;3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)piperidine-2,6-dione
CID 164145776

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione?
The IUPAC name of 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione (CID 163463404) is 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione.
What is the SMILES notation for 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione?
The canonical SMILES for 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione is Cc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.O=C(O)C1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.O=C1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C(=O)N1.Oc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4cn[nH]c4c3c3c2CCCC3)cc1.
What is the InChIKey of 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione?
The InChIKey is BQNLGPBAPNCWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S.C21H17N3O3.C20H15F2N3O.C20H17N3O.C19H16N4O2/c1-12-24-18-7-6-13(10-20(18)27-12)22-15-5-3-2-4-14(15)21-16-11-23-26-17(16)8-9-19(21)25-22;25-13-4-1-11(2-5-13)20-15-9-12(21(26)27)3-6-14(15)19-16-10-22-24-17(16)7-8-18(19)23-20;21-14-7-10(26)8-15(22)19(14)20-12-4-2-1-3-11(12)18-13-9-23-25-16(13)5-6-17(18)24-20;24-14-8-5-12(6-9-14)19-16-4-2-1-3-15(16)18-17(22-19)10-7-13-11-21-23-20(13)18;24-16-8-5-12(19(25)22-16)18-11-4-2-1-3-10(11)17-13-9-20-23-14(13)6-7-15(17)21-18/h6-11H,2-5H2,1H3,(H,23,26);1-2,4-5,7-8,10,12,25H,3,6,9H2,(H,22,24)(H,26,27);5-9,26H,1-4H2,(H,23,25);5-11,24H,1-4H2,(H,21,23);5-7,9H,1-4,8H2,(H,20,23)(H,22,24,25).
What are the key properties of 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione?
3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione has a molecular weight of 1728.96 g/mol, XLogP of 20.67, 6 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid;2-methyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazole;4-(8,9,10,11-tetrahydro-1H-pyrazolo[5,4-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-pyridine-2,6-dione is sourced from PubChem (CID 163463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).