3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C19H23F3N4O3S — CID 53143029

IUPAC3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H23F3N4O3S/c1-2-25-13-16(17(27)23-15-9-7-14(8-10-15)19(20,21)22)18(24-25)30(28,29)26-11-5-3-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27)
InChIKeyUHYUFTGPSBJFPQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.74
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 53143029) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID53143029
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H23F3N4O3S/c1-2-25-13-16(17(27)23-15-9-7-14(8-10-15)19(20,21)22)18(24-25)30(28,29)26-11-5-3-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27)
InChIKeyUHYUFTGPSBJFPQ-UHFFFAOYSA-N
XLogP3.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-1-ethyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 83273764
3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 53143017
1-ethyl-N-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)sulfonylpyrazole-4-carboxamide
CID 53142973
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(4-fluorophenyl)pyrazole-4-carboxamide
CID 53142711
3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 53143001
1-ethyl-N-(3-methylphenyl)-3-thiomorpholin-4-ylsulfonylpyrazole-4-carboxamide
CID 53142683
3-(azepan-1-ylsulfonyl)-N-(3-ethylphenyl)-1-methylpyrazole-4-carboxamide
CID 53142985
methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53142997
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
1-ethyl-N-(pyridin-4-ylmethyl)-3-thiomorpholin-4-ylsulfonylpyrazole-4-carboxamide
CID 53142656
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 100575909
5-(azepan-1-ylsulfonyl)-N-[4-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 28591164

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 53143029) is 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is UHYUFTGPSBJFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-2-25-13-16(17(27)23-15-9-7-14(8-10-15)19(20,21)22)18(24-25)30(28,29)26-11-5-3-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 53143029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).