3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

C17H20F2N4O3S — CID 53143001

IUPAC3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C17H20F2N4O3S/c1-22-11-13(16(24)20-12-6-7-14(18)15(19)10-12)17(21-22)27(25,26)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,24)
InChIKeyYQMHAULRFQUXET-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.52
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 53143001) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID53143001
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C17H20F2N4O3S/c1-22-11-13(16(24)20-12-6-7-14(18)15(19)10-12)17(21-22)27(25,26)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,24)
InChIKeyYQMHAULRFQUXET-UHFFFAOYSA-N
XLogP2.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(4-chlorophenyl)methyl]-1-methyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 53142858
N-(3-chlorophenyl)-1-ethyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 83273764
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
3-(azepan-1-ylsulfonyl)-1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 53143029
3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 53143017
N-(3,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083905
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
N-(3,4-difluorophenyl)-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 50795519
3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 53142922
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (CID 53143001) is 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is YQMHAULRFQUXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-22-11-13(16(24)20-12-6-7-14(18)15(19)10-12)17(21-22)27(25,26)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 53143001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).