5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid

C19H21ClN2O4 — CID 171710365

IUPAC5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid
SMILESCc1cc(=O)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c[nH]1.O=CO
InChIInChI=1S/C18H19ClN2O2.CH2O2/c1-12-8-17(22)16(10-20-12)18(23)21-7-6-14(11-21)9-13-2-4-15(19)5-3-13;2-1-3/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,20,22);1H,(H,2,3)
InChIKeyZUXYHNUSKSCOPZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.74
Rot. Bonds3

About 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid

5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid (PubChem CID 171710365) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid.

Molecular Properties

Compound Name5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid
PubChem CID171710365
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid
SMILESCc1cc(=O)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c[nH]1.O=CO
InChIInChI=1S/C18H19ClN2O2.CH2O2/c1-12-8-17(22)16(10-20-12)18(23)21-7-6-14(11-21)9-13-2-4-15(19)5-3-13;2-1-3/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,20,22);1H,(H,2,3)
InChIKeyZUXYHNUSKSCOPZ-UHFFFAOYSA-N
XLogP2.74
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]acetic acid
CID 103804158
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 166620287
[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171708461
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 103946512
methyl 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 103717650
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 166617874
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 166621358
5-[3-(cyclopropylmethoxy)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 127944288
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
2-methyl-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-4-one
CID 103785634
4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70733490

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid?
The IUPAC name of 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid (CID 171710365) is 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid.
What is the SMILES notation for 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid?
The canonical SMILES for 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid is Cc1cc(=O)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c[nH]1.O=CO.
What is the InChIKey of 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid?
The InChIKey is ZUXYHNUSKSCOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2.CH2O2/c1-12-8-17(22)16(10-20-12)18(23)21-7-6-14(11-21)9-13-2-4-15(19)5-3-13;2-1-3/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,20,22);1H,(H,2,3).
What are the key properties of 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid?
5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid has a molecular weight of 376.84 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid is sourced from PubChem (CID 171710365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).