1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone

C19H31N3O3S — CID 18565355

IUPAC1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone
SMILESCc1nn(C(=O)CC2CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H31N3O3S/c1-15-19(26(24,25)21-12-8-3-4-9-13-21)16(2)22(20-15)18(23)14-17-10-6-5-7-11-17/h17H,3-14H2,1-2H3
InChIKeyUFOIWVMKLOFOGP-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.68
Rot. Bonds4

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

1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone (PubChem CID 18565355) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone
PubChem CID18565355
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone
SMILESCc1nn(C(=O)CC2CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H31N3O3S/c1-15-19(26(24,25)21-12-8-3-4-9-13-21)16(2)22(20-15)18(23)14-17-10-6-5-7-11-17/h17H,3-14H2,1-2H3
InChIKeyUFOIWVMKLOFOGP-UHFFFAOYSA-N
XLogP3.68
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone (CID 18565355) is 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone is Cc1nn(C(=O)CC2CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone?
The InChIKey is UFOIWVMKLOFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-15-19(26(24,25)21-12-8-3-4-9-13-21)16(2)22(20-15)18(23)14-17-10-6-5-7-11-17/h17H,3-14H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone?
1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone has a molecular weight of 381.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 18565355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).