3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

C25H30N4O — CID 90501477

IUPAC3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CCC2CCCCC2)C3)cc1
InChIInChI=1S/C25H30N4O/c1-19-9-12-21(13-10-19)29-25(27-15-5-6-16-27)22-17-28(18-23(22)26-29)24(30)14-11-20-7-3-2-4-8-20/h5-6,9-10,12-13,15-16,20H,2-4,7-8,11,14,17-18H2,1H3
InChIKeySLUIZOFOMPICGQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.17
Rot. Bonds5

About 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (PubChem CID 90501477) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
PubChem CID90501477
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CCC2CCCCC2)C3)cc1
InChIInChI=1S/C25H30N4O/c1-19-9-12-21(13-10-19)29-25(27-15-5-6-16-27)22-17-28(18-23(22)26-29)24(30)14-11-20-7-3-2-4-8-20/h5-6,9-10,12-13,15-16,20H,2-4,7-8,11,14,17-18H2,1H3
InChIKeySLUIZOFOMPICGQ-UHFFFAOYSA-N
XLogP5.17
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501482
2-(3-methoxyphenyl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501610
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
(3,4-difluorophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 56724291
[2-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501447
[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-pyrazin-2-ylmethanone
CID 90501607
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 90501914
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501543
(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501533
(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501448
2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90502396
1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
CID 90502390

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (CID 90501477) is 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CCC2CCCCC2)C3)cc1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The InChIKey is SLUIZOFOMPICGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19-9-12-21(13-10-19)29-25(27-15-5-6-16-27)22-17-28(18-23(22)26-29)24(30)14-11-20-7-3-2-4-8-20/h5-6,9-10,12-13,15-16,20H,2-4,7-8,11,14,17-18H2,1H3.
What are the key properties of 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one has a molecular weight of 402.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 90501477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).