1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one

C14H23N3O3S — CID 79541168

IUPAC1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H23N3O3S/c1-10(18)9-13-7-5-4-6-8-17(13)21(19,20)14-11(2)15-16-12(14)3/h13H,4-9H2,1-3H3,(H,15,16)
InChIKeyHDPIHDRBSGIUKL-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.94
Rot. Bonds4

About 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one

1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one (PubChem CID 79541168) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
PubChem CID79541168
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H23N3O3S/c1-10(18)9-13-7-5-4-6-8-17(13)21(19,20)14-11(2)15-16-12(14)3/h13H,4-9H2,1-3H3,(H,15,16)
InChIKeyHDPIHDRBSGIUKL-UHFFFAOYSA-N
XLogP1.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one (CID 79541168) is 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The InChIKey is HDPIHDRBSGIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(18)9-13-7-5-4-6-8-17(13)21(19,20)14-11(2)15-16-12(14)3/h13H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one has a molecular weight of 313.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79541168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).