3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid

C23H22ClN5O4 — CID 130234503

IUPAC3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCc1nn(C2CN(C(=O)O)C2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C23H22ClN5O4/c1-12-8-16(9-26(3)21(12)30)28-19(14-4-6-15(24)7-5-14)18-13(2)25-29(20(18)22(28)31)17-10-27(11-17)23(32)33/h4-9,17,19H,10-11H2,1-3H3,(H,32,33)
InChIKeyCQOKULLDMCTVLH-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.14
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid

3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 130234503) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID130234503
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCc1nn(C2CN(C(=O)O)C2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIInChI=1S/C23H22ClN5O4/c1-12-8-16(9-26(3)21(12)30)28-19(14-4-6-15(24)7-5-14)18-13(2)25-29(20(18)22(28)31)17-10-27(11-17)23(32)33/h4-9,17,19H,10-11H2,1-3H3,(H,32,33)
InChIKeyCQOKULLDMCTVLH-UHFFFAOYSA-N
XLogP3.14
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

1-(azetidin-3-yl)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826339
ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate
CID 91826355
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-1-(1-methylazetidin-3-yl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826356
(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(methoxymethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826360
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1,3-dimethyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 86292000
4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 86294479
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826329
6-(4-chlorophenyl)-3-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methylpyrazol-3-yl)-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 86343544
3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567571
6-(4-chlorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553463
4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-5-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826322
6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-propyl-6H-pyrrolo[3,4-d]imidazol-4-one
CID 86567636

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 130234503) is 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid is Cc1nn(C2CN(C(=O)O)C2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is CQOKULLDMCTVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-12-8-16(9-26(3)21(12)30)28-19(14-4-6-15(24)7-5-14)18-13(2)25-29(20(18)22(28)31)17-10-27(11-17)23(32)33/h4-9,17,19H,10-11H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid?
3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 467.91 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 130234503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).