4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C11H13F5N4O — CID 120955108

IUPAC4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(CNC(=O)C2CC(F)(F)CN2)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F5N4O/c1-20-4-6(8(19-20)11(14,15)16)3-17-9(21)7-2-10(12,13)5-18-7/h4,7,18H,2-3,5H2,1H3,(H,17,21)
InChIKeyHAWGWHUYBYPKFO-UHFFFAOYSA-N
MW312.24 g/mol
LogP1.05
Rot. Bonds3

About 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 120955108) has the molecular formula C11H13F5N4O and a molecular weight of 312.24 g/mol. Its IUPAC name is 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID120955108
Molecular FormulaC11H13F5N4O
Molecular Weight312.24 g/mol
Exact Mass312.10
IUPAC Name4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(CNC(=O)C2CC(F)(F)CN2)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F5N4O/c1-20-4-6(8(19-20)11(14,15)16)3-17-9(21)7-2-10(12,13)5-18-7/h4,7,18H,2-3,5H2,1H3,(H,17,21)
InChIKeyHAWGWHUYBYPKFO-UHFFFAOYSA-N
XLogP1.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 120955108) is 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is Cn1cc(CNC(=O)C2CC(F)(F)CN2)c(C(F)(F)F)n1.
What is the InChIKey of 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HAWGWHUYBYPKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5N4O/c1-20-4-6(8(19-20)11(14,15)16)3-17-9(21)7-2-10(12,13)5-18-7/h4,7,18H,2-3,5H2,1H3,(H,17,21).
What are the key properties of 4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
4,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 312.24 g/mol, XLogP of 1.05, 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-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 120955108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).