(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one

C12H20N4O3S — CID 146133521

IUPAC(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H20N4O3S/c1-4-10-12(17)13-6-5-7-16(10)20(18,19)11-8(2)14-15-9(11)3/h10H,4-7H2,1-3H3,(H,13,17)(H,14,15)/t10-/m1/s1
InChIKeyUUSSPZQNVWWBCC-SNVBAGLBSA-N
MW300.38 g/mol
LogP0.32
Rot. Bonds3

About (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one

(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one (PubChem CID 146133521) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one
PubChem CID146133521
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H20N4O3S/c1-4-10-12(17)13-6-5-7-16(10)20(18,19)11-8(2)14-15-9(11)3/h10H,4-7H2,1-3H3,(H,13,17)(H,14,15)/t10-/m1/s1
InChIKeyUUSSPZQNVWWBCC-SNVBAGLBSA-N
XLogP0.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one with MolForge

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Related Compounds

(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 139017835
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[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanamine;hydrochloride
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4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]piperidine
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3-ethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
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(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
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4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one
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1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dimethylpiperazine;hydrochloride
CID 120725679
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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one (CID 146133521) is (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one?
The InChIKey is UUSSPZQNVWWBCC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-10-12(17)13-6-5-7-16(10)20(18,19)11-8(2)14-15-9(11)3/h10H,4-7H2,1-3H3,(H,13,17)(H,14,15)/t10-/m1/s1.
What are the key properties of (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one?
(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one has a molecular weight of 300.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 146133521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).