N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide

C16H17ClF2N4O — CID 139005974

IUPACN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(Cl)cc2)C1)c1ccnn1CC(F)F
InChIInChI=1S/C16H17ClF2N4O/c17-11-1-3-13(4-2-11)22-8-6-12(9-22)21-16(24)14-5-7-20-23(14)10-15(18)19/h1-5,7,12,15H,6,8-10H2,(H,21,24)
InChIKeyBMMUUMQFLLVUFE-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.81
Rot. Bonds5

About N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 139005974) has the molecular formula C16H17ClF2N4O and a molecular weight of 354.79 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID139005974
Molecular FormulaC16H17ClF2N4O
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC NameN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(Cl)cc2)C1)c1ccnn1CC(F)F
InChIInChI=1S/C16H17ClF2N4O/c17-11-1-3-13(4-2-11)22-8-6-12(9-22)21-16(24)14-5-7-20-23(14)10-15(18)19/h1-5,7,12,15H,6,8-10H2,(H,21,24)
InChIKeyBMMUUMQFLLVUFE-UHFFFAOYSA-N
XLogP2.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 122009161
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-4-cyclopropyl-1,3-thiazole-5-carboxamide
CID 126791670
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxolane-3-carboxamide
CID 84597968
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide
CID 131961110
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(5-hydroxypentan-2-yl)urea
CID 110012736
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 110012582
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
CID 138996050
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-(2-morpholin-4-ylpropyl)urea
CID 136520756

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 139005974) is N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide is O=C(NC1CCN(c2ccc(Cl)cc2)C1)c1ccnn1CC(F)F.
What is the InChIKey of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is BMMUUMQFLLVUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4O/c17-11-1-3-13(4-2-11)22-8-6-12(9-22)21-16(24)14-5-7-20-23(14)10-15(18)19/h1-5,7,12,15H,6,8-10H2,(H,21,24).
What are the key properties of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 354.79 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 139005974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).