1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol

C112H123F4N19O4 — CID 160549562

About 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol

1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol (PubChem CID 160549562) has the molecular formula C112H123F4N19O4 and a molecular weight of 1875.34 g/mol. Its IUPAC name is 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol.

Molecular Properties

• Compound Name: 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol
• PubChem CID: 160549562
• Molecular Formula: C112H123F4N19O4
• Molecular Weight: 1875.34 g/mol
• Exact Mass: 1873.99
• IUPAC Name: 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol
• SMILES: C=C/C(O)=C\C(=C\c1nc2ccc3[nH]ncc3c2c2c1CCCC2)OC.C=Cc1[nH]ncc1-c1cnc(C2=CC(C#N)C(F)C=C2)cc1CCCC.C=Cc1[nH]ncc1C1=CNC(C2=CC(C#N)C(F)C=C2)C=C1CCCC.C=Cc1[nH]ncc1C1=CNC(C2=CC3C(N4CCN(C)CC4)=CCC3C=C2)C=C1CCCC.CCCc1c(-c2ccc(O)c(F)c2F)nc2ccc3[nH]ncc3c2c1C.CO
• InChI: InChI=1S/C28H37N5.C21H23FN4.C21H21FN4.C21H21N3O2.C20H17F2N3O.CH4O/c1-4-6-7-21-17-27(29-18-24(21)25-19-30-31-26(25)5-2)22-9-8-20-10-11-28(23(20)16-22)33-14-12-32(3)13-15-33;2*1-3-5-6-14-10-21(15-7-8-19(22)16(9-15)11-23)24-12-17(14)18-13-25-26-20(18)4-2;1-3-13(25)10-14(26-2)11-20-15-6-4-5-7-16(15)21-17-12-22-24-18(17)8-9-19(21)23-20;1-3-4-11-10(2)17-13-9-23-25-14(13)6-7-15(17)24-20(11)12-5-8-16(26)19(22)18(12)21;1-2/h5,8-9,11,16-20,23,27,29H,2,4,6-7,10,12-15H2,1,3H3,(H,30,31);4,7-10,12-13,16,19,21,24H,2-3,5-6H2,1H3,(H,25,26);4,7-10,12-13,16,19H,2-3,5-6H2,1H3,(H,25,26);3,8-12,25H,1,4-7H2,2H3,(H,22,24);5-9,26H,3-4H2,1-2H3,(H,23,25);2H,1H3/b;;;13-10+,14-11-
• InChIKey: QXWMOMZUJKZZIA-ZLFQVZTLSA-N
• XLogP: 23.33
• TPSA: 330.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.34
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol?

The IUPAC name of 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol (CID 160549562) is 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol.

What is the SMILES notation for 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol?

The canonical SMILES for 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol is C=C/C(O)=C\C(=C\c1nc2ccc3[nH]ncc3c2c2c1CCCC2)OC.C=Cc1[nH]ncc1-c1cnc(C2=CC(C#N)C(F)C=C2)cc1CCCC.C=Cc1[nH]ncc1C1=CNC(C2=CC(C#N)C(F)C=C2)C=C1CCCC.C=Cc1[nH]ncc1C1=CNC(C2=CC3C(N4CCN(C)CC4)=CCC3C=C2)C=C1CCCC.CCCc1c(-c2ccc(O)c(F)c2F)nc2ccc3[nH]ncc3c2c1C.CO.

What is the InChIKey of 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol?

The InChIKey is QXWMOMZUJKZZIA-ZLFQVZTLSA-N. The full InChI is InChI=1S/C28H37N5.C21H23FN4.C21H21FN4.C21H21N3O2.C20H17F2N3O.CH4O/c1-4-6-7-21-17-27(29-18-24(21)25-19-30-31-26(25)5-2)22-9-8-20-10-11-28(23(20)16-22)33-14-12-32(3)13-15-33;2*1-3-5-6-14-10-21(15-7-8-19(22)16(9-15)11-23)24-12-17(14)18-13-25-26-20(18)4-2;1-3-13(25)10-14(26-2)11-20-15-6-4-5-7-16(15)21-17-12-22-24-18(17)8-9-19(21)23-20;1-3-4-11-10(2)17-13-9-23-25-14(13)6-7-15(17)24-20(11)12-5-8-16(26)19(22)18(12)21;1-2/h5,8-9,11,16-20,23,27,29H,2,4,6-7,10,12-15H2,1,3H3,(H,30,31);4,7-10,12-13,16,19,21,24H,2-3,5-6H2,1H3,(H,25,26);4,7-10,12-13,16,19H,2-3,5-6H2,1H3,(H,25,26);3,8-12,25H,1,4-7H2,2H3,(H,22,24);5-9,26H,3-4H2,1-2H3,(H,23,25);2H,1H3/b;;;13-10+,14-11-;;.

What are the key properties of 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol?

1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol has a molecular weight of 1875.34 g/mol, XLogP of 23.33, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-3a,7a-dihydro-3H-inden-1-yl]-4-methylpiperazine;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;3-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile;2,3-difluoro-4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;methanol;(3E,5Z)-5-methoxy-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-1,3,5-trien-3-ol is sourced from PubChem (CID 160549562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).