(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C26H26BrN3O2 — CID 136884547

IUPAC(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Br)cc2)c2c1[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)CC(=O)N2
InChIInChI=1S/C26H26BrN3O2/c1-16-24-22(25(32)19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-23(31)28-26(24)30(29-16)21-13-11-20(27)12-14-21/h7-14,17,22H,2-6,15H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeySVAAWHGPJTYBPS-QFIPXVFZSA-N
MW492.42 g/mol
LogP6.30
Rot. Bonds4

About (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136884547) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136884547
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Br)cc2)c2c1[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)CC(=O)N2
InChIInChI=1S/C26H26BrN3O2/c1-16-24-22(25(32)19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-23(31)28-26(24)30(29-16)21-13-11-20(27)12-14-21/h7-14,17,22H,2-6,15H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeySVAAWHGPJTYBPS-QFIPXVFZSA-N
XLogP6.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986331
(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884811
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
(4S)-1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884541
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697462
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
4-(4-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986288
(4R)-1-(3,4-dimethylphenyl)-4-(4-ethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884467
(4S)-4-(3,4-dimethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884724
(4R)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884699

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136884547) is (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(Br)cc2)c2c1[C@@H](C(=O)c1ccc(C3CCCCC3)cc1)CC(=O)N2.
What is the InChIKey of (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is SVAAWHGPJTYBPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-16-24-22(25(32)19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-23(31)28-26(24)30(29-16)21-13-11-20(27)12-14-21/h7-14,17,22H,2-6,15H2,1H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 492.42 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136884547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).