2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide

C12H17F3N4O — CID 138993400

IUPAC2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-18-10(2-4-17-18)11(20)16-6-9-3-5-19(7-9)8-12(13,14)15/h2,4,9H,3,5-8H2,1H3,(H,16,20)
InChIKeyAPENHRJTIUUHDP-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.03
Rot. Bonds4

About 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide

2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide (PubChem CID 138993400) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
PubChem CID138993400
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-18-10(2-4-17-18)11(20)16-6-9-3-5-19(7-9)8-12(13,14)15/h2,4,9H,3,5-8H2,1H3,(H,16,20)
InChIKeyAPENHRJTIUUHDP-UHFFFAOYSA-N
XLogP1.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide (CID 138993400) is 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide is Cn1nccc1C(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is APENHRJTIUUHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-18-10(2-4-17-18)11(20)16-6-9-3-5-19(7-9)8-12(13,14)15/h2,4,9H,3,5-8H2,1H3,(H,16,20).
What are the key properties of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide?
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 138993400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).