4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

C31H32N4O2 — CID 138750378

IUPAC4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(C(N)=O)cc1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C31H32N4O2/c1-19-7-6-8-20(2)27(19)35-28(21-9-11-22(12-10-21)29(32)36)25-17-34(18-26(25)33-35)30(37)23-13-15-24(16-14-23)31(3,4)5/h6-16H,17-18H2,1-5H3,(H2,32,36)
InChIKeyKDOUVAHMGKAEID-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.71
Rot. Bonds4

About 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 138750378) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
PubChem CID138750378
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(C(N)=O)cc1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C31H32N4O2/c1-19-7-6-8-20(2)27(19)35-28(21-9-11-22(12-10-21)29(32)36)25-17-34(18-26(25)33-35)30(37)23-13-15-24(16-14-23)31(3,4)5/h6-16H,17-18H2,1-5H3,(H2,32,36)
InChIKeyKDOUVAHMGKAEID-UHFFFAOYSA-N
XLogP5.71
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,6-dimethylphenyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 138750587
4-[2-(2,6-dimethylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 139296596
(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110473575
[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296405
1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
CID 161433328
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
1-[4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
CID 157250973
7-(4-tert-butylbenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 173153318
4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
CID 90501403
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
CID 90501278

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide (CID 138750378) is 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide is Cc1cccc(C)c1-n1nc2c(c1-c1ccc(C(N)=O)cc1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is KDOUVAHMGKAEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-19-7-6-8-20(2)27(19)35-28(21-9-11-22(12-10-21)29(32)36)25-17-34(18-26(25)33-35)30(37)23-13-15-24(16-14-23)31(3,4)5/h6-16H,17-18H2,1-5H3,(H2,32,36).
What are the key properties of 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide?
4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 138750378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).