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

C31H30ClN3O3 — CID 43858257

IUPAC3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H30ClN3O3/c1-37-26-18-22(14-17-25(26)38-19-20-8-4-2-5-9-20)30-27-28(21-12-15-23(32)16-13-21)33-34-29(27)31(36)35(30)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24,30H,3,6-7,10-11,19H2,1H3,(H,33,34)
InChIKeyJQRZMLKMYYGTHR-UHFFFAOYSA-N
MW528.05 g/mol
LogP7.20
Rot. Bonds7

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

3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858257) has the molecular formula C31H30ClN3O3 and a molecular weight of 528.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858257
Molecular FormulaC31H30ClN3O3
Molecular Weight528.05 g/mol
Exact Mass527.20
IUPAC Name3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H30ClN3O3/c1-37-26-18-22(14-17-25(26)38-19-20-8-4-2-5-9-20)30-27-28(21-12-15-23(32)16-13-21)33-34-29(27)31(36)35(30)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24,30H,3,6-7,10-11,19H2,1H3,(H,33,34)
InChIKeyJQRZMLKMYYGTHR-UHFFFAOYSA-N
XLogP7.20
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856113
5-cyclopentyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857178
3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858235
5-cyclopentyl-4-(4-ethoxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855454
5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856534
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857011
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
5-cyclopentyl-3-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857151
4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857016
3,4-bis(4-chlorophenyl)-5-cyclopentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857729

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858257) is 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JQRZMLKMYYGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3/c1-37-26-18-22(14-17-25(26)38-19-20-8-4-2-5-9-20)30-27-28(21-12-15-23(32)16-13-21)33-34-29(27)31(36)35(30)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24,30H,3,6-7,10-11,19H2,1H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 528.05 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).