(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile

C27H22N6O — CID 118257662

IUPAC(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5cccnc5)c4)c3CCC12
InChIInChI=1S/C27H22N6O/c1-17-23-10-9-22-24(19-14-30-33(16-19)21-8-5-11-29-15-21)31-32-26(22)27(23,12-18(13-28)25(17)34)20-6-3-2-4-7-20/h2-8,11-12,14-17,23H,9-10H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1
InChIKeyWCQWBFVZNDLDDZ-ZMXIWRNQSA-N
MW446.51 g/mol
LogP4.17
Rot. Bonds3

About (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile

(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile (PubChem CID 118257662) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID118257662
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5cccnc5)c4)c3CCC12
InChIInChI=1S/C27H22N6O/c1-17-23-10-9-22-24(19-14-30-33(16-19)21-8-5-11-29-15-21)31-32-26(22)27(23,12-18(13-28)25(17)34)20-6-3-2-4-7-20/h2-8,11-12,14-17,23H,9-10H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1
InChIKeyWCQWBFVZNDLDDZ-ZMXIWRNQSA-N
XLogP4.17
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257586
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118291883
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 175185929
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257615
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012
(9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118257561
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576
[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
CID 118291754
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659

Frequently Asked Questions

What is the IUPAC name of (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile (CID 118257662) is (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5cccnc5)c4)c3CCC12.
What is the InChIKey of (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
The InChIKey is WCQWBFVZNDLDDZ-ZMXIWRNQSA-N. The full InChI is InChI=1S/C27H22N6O/c1-17-23-10-9-22-24(19-14-30-33(16-19)21-8-5-11-29-15-21)31-32-26(22)27(23,12-18(13-28)25(17)34)20-6-3-2-4-7-20/h2-8,11-12,14-17,23H,9-10H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1.
What are the key properties of (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).