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

C31H28ClN5O3 — CID 43859397

IUPAC4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccc(Cl)cc4)cc2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C31H28ClN5O3/c1-39-25-11-5-22(6-12-25)28-27-29(35-34-28)31(38)37(17-2-16-36-18-15-33-20-36)30(27)23-7-13-26(14-8-23)40-19-21-3-9-24(32)10-4-21/h3-15,18,20,30H,2,16-17,19H2,1H3,(H,34,35)
InChIKeyVNLQKCBONPDELP-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.15
Rot. Bonds10

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

4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859397) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859397
Molecular FormulaC31H28ClN5O3
Molecular Weight554.05 g/mol
Exact Mass553.19
IUPAC Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccc(Cl)cc4)cc2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C31H28ClN5O3/c1-39-25-11-5-22(6-12-25)28-27-29(35-34-28)31(38)37(17-2-16-36-18-15-33-20-36)30(27)23-7-13-26(14-8-23)40-19-21-3-9-24(32)10-4-21/h3-15,18,20,30H,2,16-17,19H2,1H3,(H,34,35)
InChIKeyVNLQKCBONPDELP-UHFFFAOYSA-N
XLogP6.15
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856671
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401
5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859343
3-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857413
3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858304
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
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857212
5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857218
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857224
5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857179
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccc(Cl)cc4)cc2)N(CCCn2ccnc2)C3=O)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VNLQKCBONPDELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c1-39-25-11-5-22(6-12-25)28-27-29(35-34-28)31(38)37(17-2-16-36-18-15-33-20-36)30(27)23-7-13-26(14-8-23)40-19-21-3-9-24(32)10-4-21/h3-15,18,20,30H,2,16-17,19H2,1H3,(H,34,35).
What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 554.05 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).