4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H13ClF3N5O — CID 19268044

IUPAC4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c1C
InChIInChI=1S/C12H13ClF3N5O/c1-4-21-6(2)7(5-17-21)18-11(22)9-8(13)10(12(14,15)16)20(3)19-9/h5H,4H2,1-3H3,(H,18,22)
InChIKeyWVSQJRHMMXIVJU-UHFFFAOYSA-N
MW335.72 g/mol
LogP2.87
Rot. Bonds3

About 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268044) has the molecular formula C12H13ClF3N5O and a molecular weight of 335.72 g/mol. Its IUPAC name is 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268044
Molecular FormulaC12H13ClF3N5O
Molecular Weight335.72 g/mol
Exact Mass335.08
IUPAC Name4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c1C
InChIInChI=1S/C12H13ClF3N5O/c1-4-21-6(2)7(5-17-21)18-11(22)9-8(13)10(12(14,15)16)20(3)19-9/h5H,4H2,1-3H3,(H,18,22)
InChIKeyWVSQJRHMMXIVJU-UHFFFAOYSA-N
XLogP2.87
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 52.87
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-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268044) is 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCn1ncc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c1C.
What is the InChIKey of 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WVSQJRHMMXIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5O/c1-4-21-6(2)7(5-17-21)18-11(22)9-8(13)10(12(14,15)16)20(3)19-9/h5H,4H2,1-3H3,(H,18,22).
What are the key properties of 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 335.72 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).