(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one

C11H15BrN4O2 — CID 136588024

IUPAC(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one
SMILESCc1[nH]nc(C(=O)N2CCCNC(=O)[C@@H]2C)c1Br
InChIInChI=1S/C11H15BrN4O2/c1-6-8(12)9(15-14-6)11(18)16-5-3-4-13-10(17)7(16)2/h7H,3-5H2,1-2H3,(H,13,17)(H,14,15)/t7-/m0/s1
InChIKeyUMFFTDNAPDGZNC-ZETCQYMHSA-N
MW315.17 g/mol
LogP0.83
Rot. Bonds1

About (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one

(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one (PubChem CID 136588024) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one
PubChem CID136588024
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one
SMILESCc1[nH]nc(C(=O)N2CCCNC(=O)[C@@H]2C)c1Br
InChIInChI=1S/C11H15BrN4O2/c1-6-8(12)9(15-14-6)11(18)16-5-3-4-13-10(17)7(16)2/h7H,3-5H2,1-2H3,(H,13,17)(H,14,15)/t7-/m0/s1
InChIKeyUMFFTDNAPDGZNC-ZETCQYMHSA-N
XLogP0.83
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one
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(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one (CID 136588024) is (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one is Cc1[nH]nc(C(=O)N2CCCNC(=O)[C@@H]2C)c1Br.
What is the InChIKey of (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one?
The InChIKey is UMFFTDNAPDGZNC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-6-8(12)9(15-14-6)11(18)16-5-3-4-13-10(17)7(16)2/h7H,3-5H2,1-2H3,(H,13,17)(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one?
(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one has a molecular weight of 315.17 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 136588024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).