4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H20ClF3N4O2 — CID 118771245

IUPAC4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCCN1CCC(CNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)C1
InChIInChI=1S/C14H20ClF3N4O2/c1-21-11(10(15)12(20-21)14(16,17)18)13(23)19-7-9-3-4-22(8-9)5-6-24-2/h9H,3-8H2,1-2H3,(H,19,23)
InChIKeyTTZJRTKJYMWZGT-UHFFFAOYSA-N
MW368.79 g/mol
LogP1.79
Rot. Bonds6

About 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118771245) has the molecular formula C14H20ClF3N4O2 and a molecular weight of 368.79 g/mol. Its IUPAC name is 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118771245
Molecular FormulaC14H20ClF3N4O2
Molecular Weight368.79 g/mol
Exact Mass368.12
IUPAC Name4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCCN1CCC(CNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)C1
InChIInChI=1S/C14H20ClF3N4O2/c1-21-11(10(15)12(20-21)14(16,17)18)13(23)19-7-9-3-4-22(8-9)5-6-24-2/h9H,3-8H2,1-2H3,(H,19,23)
InChIKeyTTZJRTKJYMWZGT-UHFFFAOYSA-N
XLogP1.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118771245) is 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COCCN1CCC(CNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)C1.
What is the InChIKey of 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TTZJRTKJYMWZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4O2/c1-21-11(10(15)12(20-21)14(16,17)18)13(23)19-7-9-3-4-22(8-9)5-6-24-2/h9H,3-8H2,1-2H3,(H,19,23).
What are the key properties of 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 368.79 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118771245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).