5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C8H9ClF3N3O — CID 47137888

IUPAC5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c1-4-5(6(9)15(2)14-4)7(16)13-3-8(10,11)12/h3H2,1-2H3,(H,13,16)
InChIKeyIYJNSJLHUMUNME-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.67
Rot. Bonds2

About 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 47137888) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID47137888
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c1-4-5(6(9)15(2)14-4)7(16)13-3-8(10,11)12/h3H2,1-2H3,(H,13,16)
InChIKeyIYJNSJLHUMUNME-UHFFFAOYSA-N
XLogP1.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1474979
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
5-chloro-3-methyl-N-(4-methylcyclohexyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 24978919
ethyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}acetate
CID 3716979
5-chloro-N-cyclohexyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 17559327
5-chloro-N,N,1-trimethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329180
5-chloro-N-cyclopentyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 24687575
N-allyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329181
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde
CID 3747293
5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
CID 5015913
5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 126995133
2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid
CID 3777032

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 47137888) is 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is IYJNSJLHUMUNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-4-5(6(9)15(2)14-4)7(16)13-3-8(10,11)12/h3H2,1-2H3,(H,13,16).
What are the key properties of 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 255.63 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 47137888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).