(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

C27H24N6O — CID 175185929

IUPAC(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
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CC[C@@H]12
InChIInChI=1S/C27H24N6O/c1-17-23-8-7-22-24(19-15-30-33(16-19)21-9-11-29-12-10-21)31-32-26(22)27(23,13-18(14-28)25(17)34)20-5-3-2-4-6-20/h2-6,9-12,15-18,23H,7-8,13H2,1H3,(H,31,32)/t17-,18?,23-,27-/m0/s1
InChIKeyNNXGAQCHLHIRKZ-CSZPLBCOSA-N
MW448.53 g/mol
LogP4.25
Rot. Bonds3

About (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

(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 (PubChem CID 175185929) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175185929
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name(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
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CC[C@@H]12
InChIInChI=1S/C27H24N6O/c1-17-23-8-7-22-24(19-15-30-33(16-19)21-9-11-29-12-10-21)31-32-26(22)27(23,13-18(14-28)25(17)34)20-5-3-2-4-6-20/h2-6,9-12,15-18,23H,7-8,13H2,1H3,(H,31,32)/t17-,18?,23-,27-/m0/s1
InChIKeyNNXGAQCHLHIRKZ-CSZPLBCOSA-N
XLogP4.25
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NNXGAQCHLHIRKZ-CSZPLBCOSA-N. The full InChI is InChI=1S/C27H24N6O/c1-17-23-8-7-22-24(19-15-30-33(16-19)21-9-11-29-12-10-21)31-32-26(22)27(23,13-18(14-28)25(17)34)20-5-3-2-4-6-20/h2-6,9-12,15-18,23H,7-8,13H2,1H3,(H,31,32)/t17-,18?,23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175185929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).