5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C7H7ClF3N3O — CID 57146134

IUPAC5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(C(F)(F)F)n[nH]c1CCCl
InChIInChI=1S/C7H7ClF3N3O/c8-2-1-3-4(6(12)15)5(14-13-3)7(9,10)11/h1-2H2,(H2,12,15)(H,13,14)
InChIKeyCQWHDPKUEWTGHL-UHFFFAOYSA-N
MW241.60 g/mol
LogP1.31
Rot. Bonds3

About 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 57146134) has the molecular formula C7H7ClF3N3O and a molecular weight of 241.60 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID57146134
Molecular FormulaC7H7ClF3N3O
Molecular Weight241.60 g/mol
Exact Mass241.02
IUPAC Name5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(C(F)(F)F)n[nH]c1CCCl
InChIInChI=1S/C7H7ClF3N3O/c8-2-1-3-4(6(12)15)5(14-13-3)7(9,10)11/h1-2H2,(H2,12,15)(H,13,14)
InChIKeyCQWHDPKUEWTGHL-UHFFFAOYSA-N
XLogP1.31
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-methyl-3-(pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 919069
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 21202933
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 53794891
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 57103148
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 57203151
3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 87169723
5-(chloromethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87289583
5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87617609
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
CID 87813993
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 88416690
3-(difluoromethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxamide
CID 90102522
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 121213180

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 57146134) is 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is NC(=O)c1c(C(F)(F)F)n[nH]c1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is CQWHDPKUEWTGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O/c8-2-1-3-4(6(12)15)5(14-13-3)7(9,10)11/h1-2H2,(H2,12,15)(H,13,14).
What are the key properties of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 241.60 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 57146134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).