N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

C12H18F2N4O3S — CID 167821961

IUPACN-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC(N(CC(F)F)C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H18F2N4O3S/c1-22(20,21)17-4-2-10(3-5-17)18(8-11(13)14)12(19)9-6-15-16-7-9/h6-7,10-11H,2-5,8H2,1H3,(H,15,16)
InChIKeyPBTQICFUMBLHEC-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.54
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide (PubChem CID 167821961) has the molecular formula C12H18F2N4O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
PubChem CID167821961
Molecular FormulaC12H18F2N4O3S
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC NameN-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC(N(CC(F)F)C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H18F2N4O3S/c1-22(20,21)17-4-2-10(3-5-17)18(8-11(13)14)12(19)9-6-15-16-7-9/h6-7,10-11H,2-5,8H2,1H3,(H,15,16)
InChIKeyPBTQICFUMBLHEC-UHFFFAOYSA-N
XLogP0.54
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methanesulfonyl-4-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-YL]piperidine
CID 91910294
1-(1H-pyrazole-4-carbonyl)piperidin-4-amine
CID 43565570
N-methyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]-1H-pyrazole-4-carboxamide
CID 125526617
1-(1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)piperidine
CID 65532420
1H-pyrazol-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 28071081
1H-pyrazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 28071083
N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43603369
1-(1H-pyrazol-4-ylcarbonyl)-3-(trifluoromethyl)piperidine
CID 45169604
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 54876830
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 60959976
(4,4-difluoropiperidin-1-yl)(1H-pyrazol-4-yl)methanone
CID 121184606
(3,3-difluoro-4-methylpiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 126773851

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide (CID 167821961) is N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide is CS(=O)(=O)N1CCC(N(CC(F)F)C(=O)c2cn[nH]c2)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is PBTQICFUMBLHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3S/c1-22(20,21)17-4-2-10(3-5-17)18(8-11(13)14)12(19)9-6-15-16-7-9/h6-7,10-11H,2-5,8H2,1H3,(H,15,16).
What are the key properties of N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide?
N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 167821961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).