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

C13H18F2N4O2 — CID 164635018

IUPAC1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cn(CC(F)F)nc1C)[C@H]1CCNC1=O
InChIInChI=1S/C13H18F2N4O2/c1-3-19(10-4-5-16-12(10)20)13(21)9-6-18(7-11(14)15)17-8(9)2/h6,10-11H,3-5,7H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeySCPDXOCTRMYXPN-JTQLQIEISA-N
MW300.31 g/mol
LogP0.81
Rot. Bonds5

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

1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 164635018) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID164635018
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cn(CC(F)F)nc1C)[C@H]1CCNC1=O
InChIInChI=1S/C13H18F2N4O2/c1-3-19(10-4-5-16-12(10)20)13(21)9-6-18(7-11(14)15)17-8(9)2/h6,10-11H,3-5,7H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeySCPDXOCTRMYXPN-JTQLQIEISA-N
XLogP0.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide (CID 164635018) is 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide is CCN(C(=O)c1cn(CC(F)F)nc1C)[C@H]1CCNC1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is SCPDXOCTRMYXPN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-3-19(10-4-5-16-12(10)20)13(21)9-6-18(7-11(14)15)17-8(9)2/h6,10-11H,3-5,7H2,1-2H3,(H,16,20)/t10-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide?
1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-ethyl-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164635018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).