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

C24H26ClN3O2 — CID 43857977

IUPAC3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1
InChIInChI=1S/C24H26ClN3O2/c1-4-13-30-19-11-7-17(8-12-19)23-20-21(16-5-9-18(25)10-6-16)26-27-22(20)24(29)28(23)14-15(2)3/h5-12,15,23H,4,13-14H2,1-3H3,(H,26,27)
InChIKeyRFIBNJLRZBJUSB-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.72
Rot. Bonds7

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

3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857977) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857977
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1
InChIInChI=1S/C24H26ClN3O2/c1-4-13-30-19-11-7-17(8-12-19)23-20-21(16-5-9-18(25)10-6-16)26-27-22(20)24(29)28(23)14-15(2)3/h5-12,15,23H,4,13-14H2,1-3H3,(H,26,27)
InChIKeyRFIBNJLRZBJUSB-UHFFFAOYSA-N
XLogP5.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858112
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857553
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
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858132
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858845
4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856945
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857091

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857977) is 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RFIBNJLRZBJUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-4-13-30-19-11-7-17(8-12-19)23-20-21(16-5-9-18(25)10-6-16)26-27-22(20)24(29)28(23)14-15(2)3/h5-12,15,23H,4,13-14H2,1-3H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 423.94 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).