5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H31N5O4 — CID 43859343

IUPAC5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)c(OC)c2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C32H31N5O4/c1-39-25-12-9-23(10-13-25)29-28-30(35-34-29)32(38)37(17-6-16-36-18-15-33-21-36)31(28)24-11-14-26(27(19-24)40-2)41-20-22-7-4-3-5-8-22/h3-5,7-15,18-19,21,31H,6,16-17,20H2,1-2H3,(H,34,35)
InChIKeyHDPAPIIBYCALNT-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.50
Rot. Bonds11

About 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859343) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859343
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)c(OC)c2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C32H31N5O4/c1-39-25-12-9-23(10-13-25)29-28-30(35-34-29)32(38)37(17-6-16-36-18-15-33-21-36)31(28)24-11-14-26(27(19-24)40-2)41-20-22-7-4-3-5-8-22/h3-5,7-15,18-19,21,31H,6,16-17,20H2,1-2H3,(H,34,35)
InChIKeyHDPAPIIBYCALNT-UHFFFAOYSA-N
XLogP5.50
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857179
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859397
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857545
5-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855142
4-(4-butoxy-3-methoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855920
4-(3-ethoxy-4-hydroxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855507
4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859135
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858251
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859343) is 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)c(OC)c2)N(CCCn2ccnc2)C3=O)cc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HDPAPIIBYCALNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-39-25-12-9-23(10-13-25)29-28-30(35-34-29)32(38)37(17-6-16-36-18-15-33-21-36)31(28)24-11-14-26(27(19-24)40-2)41-20-22-7-4-3-5-8-22/h3-5,7-15,18-19,21,31H,6,16-17,20H2,1-2H3,(H,34,35).
What are the key properties of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 549.63 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).