3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol

C84H89BrN26O5 — CID 163802039

IUPAC3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol
SMILESC=C/C=C\C=C.Cc1[nH]ncc1/C(=N/c1ccc2[nH]nc(C3=CN(CC(=O)O)NN3)c2c1)C1=CCCCC1.Cc1[nH]ncc1C(=CC=O)NC1=CC2C=NNC2C=C1.Cc1[nH]ncc1C1C=C(Oc2ccc(Br)cc2)c2c(ccc3[nH]ncc23)N1.Cc1[nH]ncc1C1NC2=C(C3=C1CCCC3)C1C(c3cn(CCO)nn3)=NNC1C=C2
InChIInChI=1S/C22H24N8O2.C22H26N8O.C20H16BrN5O.C14H15N5O.C6H8/c1-13-17(10-23-25-13)21(14-5-3-2-4-6-14)24-15-7-8-18-16(9-15)22(28-26-18)19-11-30(29-27-19)12-20(31)32;1-12-15(10-23-25-12)21-14-5-3-2-4-13(14)19-16(24-21)6-7-17-20(19)22(28-26-17)18-11-30(8-9-31)29-27-18;1-11-14(9-22-25-11)18-8-19(27-13-4-2-12(21)3-5-13)20-15-10-23-26-16(15)6-7-17(20)24-18;1-9-12(8-16-18-9)14(4-5-20)17-11-2-3-13-10(6-11)7-15-19-13;1-3-5-6-4-2/h5,7-11,27,29H,2-4,6,12H2,1H3,(H,23,25)(H,26,28)(H,31,32);6-7,10-11,17,20-21,24,26,31H,2-5,8-9H2,1H3,(H,23,25);2-10,18,24H,1H3,(H,22,25)(H,23,26);2-8,10,13,17,19H,1H3,(H,16,18);3-6H,1-2H2/b24-21+;;;;6-5-
InChIKeyPMCRBYIDGCAGRJ-JGTWQTSCSA-N
MW1622.72 g/mol
LogP12.29
Rot. Bonds19

About 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol

3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol (PubChem CID 163802039) has the molecular formula C84H89BrN26O5 and a molecular weight of 1622.72 g/mol. Its IUPAC name is 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol
PubChem CID163802039
Molecular FormulaC84H89BrN26O5
Molecular Weight1622.72 g/mol
Exact Mass1620.67
IUPAC Name3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol
SMILESC=C/C=C\C=C.Cc1[nH]ncc1/C(=N/c1ccc2[nH]nc(C3=CN(CC(=O)O)NN3)c2c1)C1=CCCCC1.Cc1[nH]ncc1C(=CC=O)NC1=CC2C=NNC2C=C1.Cc1[nH]ncc1C1C=C(Oc2ccc(Br)cc2)c2c(ccc3[nH]ncc23)N1.Cc1[nH]ncc1C1NC2=C(C3=C1CCCC3)C1C(c3cn(CCO)nn3)=NNC1C=C2
InChIInChI=1S/C22H24N8O2.C22H26N8O.C20H16BrN5O.C14H15N5O.C6H8/c1-13-17(10-23-25-13)21(14-5-3-2-4-6-14)24-15-7-8-18-16(9-15)22(28-26-18)19-11-30(29-27-19)12-20(31)32;1-12-15(10-23-25-12)21-14-5-3-2-4-13(14)19-16(24-21)6-7-17-20(19)22(28-26-17)18-11-30(8-9-31)29-27-18;1-11-14(9-22-25-11)18-8-19(27-13-4-2-12(21)3-5-13)20-15-10-23-26-16(15)6-7-17(20)24-18;1-9-12(8-16-18-9)14(4-5-20)17-11-2-3-13-10(6-11)7-15-19-13;1-3-5-6-4-2/h5,7-11,27,29H,2-4,6,12H2,1H3,(H,23,25)(H,26,28)(H,31,32);6-7,10-11,17,20-21,24,26,31H,2-5,8-9H2,1H3,(H,23,25);2-10,18,24H,1H3,(H,22,25)(H,23,26);2-8,10,13,17,19H,1H3,(H,16,18);3-6H,1-2H2/b24-21+;;;;6-5-
InChIKeyPMCRBYIDGCAGRJ-JGTWQTSCSA-N
XLogP12.29
TPSA411.15 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.72
LogP ≤ 512.29
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-3H-pyrazolo[4,5-f]quinoline;2-[4-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]triazol-1-yl]acetic acid;5-(5-ethenyl-1H-pyrazol-4-yl)-4-(3-methoxy-4,5-dimethylphenyl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;formonitrile;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol;hydrofluoride
CID 158994932

Frequently Asked Questions

What is the IUPAC name of 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol?
The IUPAC name of 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol (CID 163802039) is 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol.
What is the SMILES notation for 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol?
The canonical SMILES for 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol is C=C/C=C\C=C.Cc1[nH]ncc1/C(=N/c1ccc2[nH]nc(C3=CN(CC(=O)O)NN3)c2c1)C1=CCCCC1.Cc1[nH]ncc1C(=CC=O)NC1=CC2C=NNC2C=C1.Cc1[nH]ncc1C1C=C(Oc2ccc(Br)cc2)c2c(ccc3[nH]ncc23)N1.Cc1[nH]ncc1C1NC2=C(C3=C1CCCC3)C1C(c3cn(CCO)nn3)=NNC1C=C2.
What is the InChIKey of 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol?
The InChIKey is PMCRBYIDGCAGRJ-JGTWQTSCSA-N. The full InChI is InChI=1S/C22H24N8O2.C22H26N8O.C20H16BrN5O.C14H15N5O.C6H8/c1-13-17(10-23-25-13)21(14-5-3-2-4-6-14)24-15-7-8-18-16(9-15)22(28-26-18)19-11-30(29-27-19)12-20(31)32;1-12-15(10-23-25-12)21-14-5-3-2-4-13(14)19-16(24-21)6-7-17-20(19)22(28-26-17)18-11-30(8-9-31)29-27-18;1-11-14(9-22-25-11)18-8-19(27-13-4-2-12(21)3-5-13)20-15-10-23-26-16(15)6-7-17(20)24-18;1-9-12(8-16-18-9)14(4-5-20)17-11-2-3-13-10(6-11)7-15-19-13;1-3-5-6-4-2/h5,7-11,27,29H,2-4,6,12H2,1H3,(H,23,25)(H,26,28)(H,31,32);6-7,10-11,17,20-21,24,26,31H,2-5,8-9H2,1H3,(H,23,25);2-10,18,24H,1H3,(H,22,25)(H,23,26);2-8,10,13,17,19H,1H3,(H,16,18);3-6H,1-2H2/b24-21+;;;;6-5-.
What are the key properties of 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol?
3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol has a molecular weight of 1622.72 g/mol, XLogP of 12.29, 19 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,7a-dihydro-1H-indazol-5-ylamino)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal;9-(4-bromophenoxy)-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinoline;2-[5-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-1,2-dihydrotriazol-3-yl]acetic acid;(3Z)-hexa-1,3,5-triene;2-[4-[7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]ethanol is sourced from PubChem (CID 163802039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).