(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

C27H22N6O — CID 118257586

IUPAC(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
SMILESCC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CCC12
InChIInChI=1S/C27H22N6O/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/h2-6,9-13,15-17,23H,7-8H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1
InChIKeyBUBIGAXUKKMRGJ-ZMXIWRNQSA-N
MW446.51 g/mol
LogP4.17
Rot. Bonds3

About (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

(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 (PubChem CID 118257586) 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-4-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-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID118257586
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name(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
SMILESCC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CCC12
InChIInChI=1S/C27H22N6O/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/h2-6,9-13,15-17,23H,7-8H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1
InChIKeyBUBIGAXUKKMRGJ-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-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3[nH]nc(-c4cnn(-c5ccncc5)c4)c3CCC12.
What is the InChIKey of (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?
The InChIKey is BUBIGAXUKKMRGJ-ZMXIWRNQSA-N. The full InChI is InChI=1S/C27H22N6O/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/h2-6,9-13,15-17,23H,7-8H2,1H3,(H,31,32)/t17?,23?,27-/m1/s1.
What are the key properties of (9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile?
(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 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-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118257586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).