3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H21ClN4O — CID 43857367

IUPAC3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H21ClN4O/c1-2-16-5-7-19(8-6-16)24-21-22(18-9-11-20(26)12-10-18)28-29-23(21)25(31)30(24)15-17-4-3-13-27-14-17/h3-14,24H,2,15H2,1H3,(H,28,29)
InChIKeyUDBZIYCLXSDMLG-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.43
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857367) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857367
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H21ClN4O/c1-2-16-5-7-19(8-6-16)24-21-22(18-9-11-20(26)12-10-18)28-29-23(21)25(31)30(24)15-17-4-3-13-27-14-17/h3-14,24H,2,15H2,1H3,(H,28,29)
InChIKeyUDBZIYCLXSDMLG-UHFFFAOYSA-N
XLogP5.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858790
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857383
3-(4-methylphenyl)-4-phenyl-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856179
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856756
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
4-(4-butoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859109
4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858460
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858800
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858816

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857367) is 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UDBZIYCLXSDMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-2-16-5-7-19(8-6-16)24-21-22(18-9-11-20(26)12-10-18)28-29-23(21)25(31)30(24)15-17-4-3-13-27-14-17/h3-14,24H,2,15H2,1H3,(H,28,29).
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 428.92 g/mol, XLogP of 5.43, 5 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-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).