1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide

C13H18F2N4O2 — CID 164635598

IUPAC1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCc1nn(CC(F)F)cc1C(=O)N(C)[C@H]1CCN(C)C1=O
InChIInChI=1S/C13H18F2N4O2/c1-8-9(6-19(16-8)7-11(14)15)12(20)18(3)10-4-5-17(2)13(10)21/h6,10-11H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyTZVICIHGPQIWFU-JTQLQIEISA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide

1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 164635598) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID164635598
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCc1nn(CC(F)F)cc1C(=O)N(C)[C@H]1CCN(C)C1=O
InChIInChI=1S/C13H18F2N4O2/c1-8-9(6-19(16-8)7-11(14)15)12(20)18(3)10-4-5-17(2)13(10)21/h6,10-11H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyTZVICIHGPQIWFU-JTQLQIEISA-N
XLogP0.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide (CID 164635598) is 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide is Cc1nn(CC(F)F)cc1C(=O)N(C)[C@H]1CCN(C)C1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is TZVICIHGPQIWFU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-8-9(6-19(16-8)7-11(14)15)12(20)18(3)10-4-5-17(2)13(10)21/h6,10-11H,4-5,7H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).