4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride

C16H19ClF2N4O — CID 120954872

IUPAC4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccccc1-c1cc(NC(=O)C2CC(F)(F)CN2)n(C)n1.Cl
InChIInChI=1S/C16H18F2N4O.ClH/c1-10-5-3-4-6-11(10)12-7-14(22(2)21-12)20-15(23)13-8-16(17,18)9-19-13;/h3-7,13,19H,8-9H2,1-2H3,(H,20,23);1H
InChIKeyAYABYBNUPCGTQZ-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.75
Rot. Bonds3

About 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride

4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120954872) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120954872
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Name4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccccc1-c1cc(NC(=O)C2CC(F)(F)CN2)n(C)n1.Cl
InChIInChI=1S/C16H18F2N4O.ClH/c1-10-5-3-4-6-11(10)12-7-14(22(2)21-12)20-15(23)13-8-16(17,18)9-19-13;/h3-7,13,19H,8-9H2,1-2H3,(H,20,23);1H
InChIKeyAYABYBNUPCGTQZ-UHFFFAOYSA-N
XLogP2.75
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methoxy-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 96521758
(2S)-2-amino-3-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 120606517
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 119340679
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 119813507
4,4-difluoro-N-(2-hydroxy-4-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120954672
4,4-difluoro-N-(3-fluoro-5-methylphenyl)pyrrolidine-2-carboxamide
CID 120955050
1-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]-6-oxopyridine-3-carboxamide
CID 95935310
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-oxocyclobutane-1-carboxamide
CID 110004021
(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775066
N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 95935311
N'-[2-(dimethylamino)pyrimidin-5-yl]-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]oxamide
CID 122149755
4,4-difluoro-N-(4-propoxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120955356

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 120954872) is 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ccccc1-c1cc(NC(=O)C2CC(F)(F)CN2)n(C)n1.Cl.
What is the InChIKey of 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is AYABYBNUPCGTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O.ClH/c1-10-5-3-4-6-11(10)12-7-14(22(2)21-12)20-15(23)13-8-16(17,18)9-19-13;/h3-7,13,19H,8-9H2,1-2H3,(H,20,23);1H.
What are the key properties of 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride?
4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 356.80 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120954872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).