4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide

C13H12ClF3N4O3S — CID 19931841

IUPAC4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
SMILESCCN(C)C(=O)n1cc(Cl)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C13H12ClF3N4O3S/c1-3-20(2)12(22)21-7-9(14)11(19-21)25(23,24)10-8(13(15,16)17)5-4-6-18-10/h4-7H,3H2,1-2H3
InChIKeySZRRNXDCVNFGCX-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.70
Rot. Bonds3

About 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide

4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide (PubChem CID 19931841) has the molecular formula C13H12ClF3N4O3S and a molecular weight of 396.78 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
PubChem CID19931841
Molecular FormulaC13H12ClF3N4O3S
Molecular Weight396.78 g/mol
Exact Mass396.03
IUPAC Name4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
SMILESCCN(C)C(=O)n1cc(Cl)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C13H12ClF3N4O3S/c1-3-20(2)12(22)21-7-9(14)11(19-21)25(23,24)10-8(13(15,16)17)5-4-6-18-10/h4-7H,3H2,1-2H3
InChIKeySZRRNXDCVNFGCX-UHFFFAOYSA-N
XLogP2.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The IUPAC name of 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide (CID 19931841) is 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The canonical SMILES for 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide is CCN(C)C(=O)n1cc(Cl)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The InChIKey is SZRRNXDCVNFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O3S/c1-3-20(2)12(22)21-7-9(14)11(19-21)25(23,24)10-8(13(15,16)17)5-4-6-18-10/h4-7H,3H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide has a molecular weight of 396.78 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide is sourced from PubChem (CID 19931841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).