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

C29H26ClN3O2 — CID 43858235

IUPAC3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1C1CCCC1
InChIInChI=1S/C29H26ClN3O2/c30-22-14-10-20(11-15-22)26-25-27(32-31-26)29(34)33(23-8-4-5-9-23)28(25)21-12-16-24(17-13-21)35-18-19-6-2-1-3-7-19/h1-3,6-7,10-17,23,28H,4-5,8-9,18H2,(H,31,32)
InChIKeyKRXRFTMXNWFTAG-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.80
Rot. Bonds6

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

3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858235) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858235
Molecular FormulaC29H26ClN3O2
Molecular Weight484.00 g/mol
Exact Mass483.17
IUPAC Name3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1C1CCCC1
InChIInChI=1S/C29H26ClN3O2/c30-22-14-10-20(11-15-22)26-25-27(32-31-26)29(34)33(23-8-4-5-9-23)28(25)21-12-16-24(17-13-21)35-18-19-6-2-1-3-7-19/h1-3,6-7,10-17,23,28H,4-5,8-9,18H2,(H,31,32)
InChIKeyKRXRFTMXNWFTAG-UHFFFAOYSA-N
XLogP6.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopentyl-3-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857151
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858257
3,4-bis(4-chlorophenyl)-5-cyclopentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857729
3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857433
4-(4-chlorophenyl)-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858804
4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857200
4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856670
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
5-cyclopentyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857178
5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856113
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857671
4-(4-butoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856984

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858235) is 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1C1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KRXRFTMXNWFTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c30-22-14-10-20(11-15-22)26-25-27(32-31-26)29(34)33(23-8-4-5-9-23)28(25)21-12-16-24(17-13-21)35-18-19-6-2-1-3-7-19/h1-3,6-7,10-17,23,28H,4-5,8-9,18H2,(H,31,32).
What are the key properties of 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 484.00 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).