[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone

C18H21F2N3O3S — CID 7216890

IUPAC[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESCc1nn(C(=O)c2c(F)cccc2F)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H21F2N3O3S/c1-12-17(27(25,26)22-10-5-3-4-6-11-22)13(2)23(21-12)18(24)16-14(19)8-7-9-15(16)20/h7-9H,3-6,10-11H2,1-2H3
InChIKeyOLWZWRKQHXBJLV-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.03
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone

[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 7216890) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID7216890
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESCc1nn(C(=O)c2c(F)cccc2F)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H21F2N3O3S/c1-12-17(27(25,26)22-10-5-3-4-6-11-22)13(2)23(21-12)18(24)16-14(19)8-7-9-15(16)20/h7-9H,3-6,10-11H2,1-2H3
InChIKeyOLWZWRKQHXBJLV-UHFFFAOYSA-N
XLogP3.03
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone (CID 7216890) is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone is Cc1nn(C(=O)c2c(F)cccc2F)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is OLWZWRKQHXBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-12-17(27(25,26)22-10-5-3-4-6-11-22)13(2)23(21-12)18(24)16-14(19)8-7-9-15(16)20/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone?
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 397.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 7216890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).