[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone

C18H23N3O3S — CID 7216874

IUPAC[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone
SMILESCc1nn(C(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O3S/c1-14-17(25(23,24)20-12-8-3-4-9-13-20)15(2)21(19-14)18(22)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyWOKINLIIEDEEQF-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.75
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone

[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone (PubChem CID 7216874) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone
PubChem CID7216874
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone
SMILESCc1nn(C(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O3S/c1-14-17(25(23,24)20-12-8-3-4-9-13-20)15(2)21(19-14)18(22)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyWOKINLIIEDEEQF-UHFFFAOYSA-N
XLogP2.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.75
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]-phenylmethanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone (CID 7216874) is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone is Cc1nn(C(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone?
The InChIKey is WOKINLIIEDEEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-17(25(23,24)20-12-8-3-4-9-13-20)15(2)21(19-14)18(22)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone?
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-phenylmethanone has a molecular weight of 361.47 g/mol, XLogP of 2.75, 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]-phenylmethanone is sourced from PubChem (CID 7216874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).