1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H16F6N4O — CID 71855102

IUPAC1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCn1ncc(CN2CCCC2C(=O)NCC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H16F6N4O/c1-22-10(13(17,18)19)8(5-21-22)6-23-4-2-3-9(23)11(24)20-7-12(14,15)16/h5,9H,2-4,6-7H2,1H3,(H,20,24)
InChIKeyDXJMWKFGTRJLRL-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.08
Rot. Bonds4

About 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 71855102) has the molecular formula C13H16F6N4O and a molecular weight of 358.29 g/mol. Its IUPAC name is 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID71855102
Molecular FormulaC13H16F6N4O
Molecular Weight358.29 g/mol
Exact Mass358.12
IUPAC Name1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCn1ncc(CN2CCCC2C(=O)NCC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H16F6N4O/c1-22-10(13(17,18)19)8(5-21-22)6-23-4-2-3-9(23)11(24)20-7-12(14,15)16/h5,9H,2-4,6-7H2,1H3,(H,20,24)
InChIKeyDXJMWKFGTRJLRL-UHFFFAOYSA-N
XLogP2.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 71855102) is 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cn1ncc(CN2CCCC2C(=O)NCC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is DXJMWKFGTRJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N4O/c1-22-10(13(17,18)19)8(5-21-22)6-23-4-2-3-9(23)11(24)20-7-12(14,15)16/h5,9H,2-4,6-7H2,1H3,(H,20,24).
What are the key properties of 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 358.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71855102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).