1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole

C10H13N3O3 — CID 125482018

IUPAC1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
SMILESCn1ncc([N+](=O)[O-])c1[C@H]1CC=CCCO1
InChIInChI=1S/C10H13N3O3/c1-12-10(8(7-11-12)13(14)15)9-5-3-2-4-6-16-9/h2-3,7,9H,4-6H2,1H3/t9-/m1/s1
InChIKeyGAIHZQMVCZGXOD-SECBINFHSA-N
MW223.23 g/mol
LogP1.74
Rot. Bonds2

About 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole

1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole (PubChem CID 125482018) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
PubChem CID125482018
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
SMILESCn1ncc([N+](=O)[O-])c1[C@H]1CC=CCCO1
InChIInChI=1S/C10H13N3O3/c1-12-10(8(7-11-12)13(14)15)9-5-3-2-4-6-16-9/h2-3,7,9H,4-6H2,1H3/t9-/m1/s1
InChIKeyGAIHZQMVCZGXOD-SECBINFHSA-N
XLogP1.74
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole?
The IUPAC name of 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole (CID 125482018) is 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole?
The canonical SMILES for 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole is Cn1ncc([N+](=O)[O-])c1[C@H]1CC=CCCO1.
What is the InChIKey of 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole?
The InChIKey is GAIHZQMVCZGXOD-SECBINFHSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-12-10(8(7-11-12)13(14)15)9-5-3-2-4-6-16-9/h2-3,7,9H,4-6H2,1H3/t9-/m1/s1.
What are the key properties of 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole?
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole has a molecular weight of 223.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole is sourced from PubChem (CID 125482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).