4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H22ClN3O — CID 43856670

IUPAC4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(C2CCCC2)C3=O)cc1
InChIInChI=1S/C23H22ClN3O/c1-14-6-8-15(9-7-14)20-19-21(26-25-20)23(28)27(18-4-2-3-5-18)22(19)16-10-12-17(24)13-11-16/h6-13,18,22H,2-5H2,1H3,(H,25,26)
InChIKeyWDJDWSXIFFQVSM-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.53
Rot. Bonds3

About 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856670) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856670
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(C2CCCC2)C3=O)cc1
InChIInChI=1S/C23H22ClN3O/c1-14-6-8-15(9-7-14)20-19-21(26-25-20)23(28)27(18-4-2-3-5-18)22(19)16-10-12-17(24)13-11-16/h6-13,18,22H,2-5H2,1H3,(H,25,26)
InChIKeyWDJDWSXIFFQVSM-UHFFFAOYSA-N
XLogP5.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856670) is 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)N(C2CCCC2)C3=O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WDJDWSXIFFQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-14-6-8-15(9-7-14)20-19-21(26-25-20)23(28)27(18-4-2-3-5-18)22(19)16-10-12-17(24)13-11-16/h6-13,18,22H,2-5H2,1H3,(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 391.90 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).