3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H24ClN3O2 — CID 43857553

IUPAC3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1
InChIInChI=1S/C23H24ClN3O2/c1-4-29-18-11-7-16(8-12-18)22-19-20(15-5-9-17(24)10-6-15)25-26-21(19)23(28)27(22)13-14(2)3/h5-12,14,22H,4,13H2,1-3H3,(H,25,26)
InChIKeyVWCYNQKKFGOASM-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.33
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857553) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857553
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1
InChIInChI=1S/C23H24ClN3O2/c1-4-29-18-11-7-16(8-12-18)22-19-20(15-5-9-17(24)10-6-15)25-26-21(19)23(28)27(22)13-14(2)3/h5-12,14,22H,4,13H2,1-3H3,(H,25,26)
InChIKeyVWCYNQKKFGOASM-UHFFFAOYSA-N
XLogP5.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857977
3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858112
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858845
3-(4-methoxyphenyl)-5-(2-methylpropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859298
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079
3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858304
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858654
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857553) is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VWCYNQKKFGOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-4-29-18-11-7-16(8-12-18)22-19-20(15-5-9-17(24)10-6-15)25-26-21(19)23(28)27(22)13-14(2)3/h5-12,14,22H,4,13H2,1-3H3,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.92 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).