(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone

C12H18N4O3S — CID 124625319

IUPAC(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CCSCC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-3-9-11(16(18)19)10(14-13-9)12(17)15-5-7-20-6-4-8(15)2/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyVEFICPSDPJYXLS-QMMMGPOBSA-N
MW298.37 g/mol
LogP1.85
Rot. Bonds3

About (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone

(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone (PubChem CID 124625319) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
PubChem CID124625319
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CCSCC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-3-9-11(16(18)19)10(14-13-9)12(17)15-5-7-20-6-4-8(15)2/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyVEFICPSDPJYXLS-QMMMGPOBSA-N
XLogP1.85
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone (CID 124625319) is (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone is CCc1[nH]nc(C(=O)N2CCSCC[C@@H]2C)c1[N+](=O)[O-].
What is the InChIKey of (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is VEFICPSDPJYXLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-9-11(16(18)19)10(14-13-9)12(17)15-5-7-20-6-4-8(15)2/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
(5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 298.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-nitro-1H-pyrazol-3-yl)-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 124625319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).