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

C29H28ClN3O2 — CID 43857218

IUPAC5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-4-17-33-28(22-11-15-24(16-12-22)35-18-20-7-13-23(30)14-8-20)25-26(31-32-27(25)29(33)34)21-9-5-19(2)6-10-21/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32)
InChIKeyKAAMKZNAFRDMKN-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.96
Rot. Bonds8

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

5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857218) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857218
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-4-17-33-28(22-11-15-24(16-12-22)35-18-20-7-13-23(30)14-8-20)25-26(31-32-27(25)29(33)34)21-9-5-19(2)6-10-21/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32)
InChIKeyKAAMKZNAFRDMKN-UHFFFAOYSA-N
XLogP6.96
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857218) is 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KAAMKZNAFRDMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-3-4-17-33-28(22-11-15-24(16-12-22)35-18-20-7-13-23(30)14-8-20)25-26(31-32-27(25)29(33)34)21-9-5-19(2)6-10-21/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32).
What are the key properties of 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 486.02 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).