S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate

C13H13N3O3S — CID 2743738

IUPACS-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate
SMILESCc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C13H13N3O3S/c1-8-4-6-10(7-5-8)20-13(17)12-11(16(18)19)9(2)14-15(12)3/h4-7H,1-3H3
InChIKeyCJHWCUNBFYNBSD-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.88
Rot. Bonds3

About S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate

S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate (PubChem CID 2743738) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate
PubChem CID2743738
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameS-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate
SMILESCc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C13H13N3O3S/c1-8-4-6-10(7-5-8)20-13(17)12-11(16(18)19)9(2)14-15(12)3/h4-7H,1-3H3
InChIKeyCJHWCUNBFYNBSD-UHFFFAOYSA-N
XLogP2.88
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate 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 S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The IUPAC name of S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate (CID 2743738) is S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate is Cc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The InChIKey is CJHWCUNBFYNBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-4-6-10(7-5-8)20-13(17)12-11(16(18)19)9(2)14-15(12)3/h4-7H,1-3H3.
What are the key properties of S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate has a molecular weight of 291.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 1,3-dimethyl-4-nitropyrazole-5-carbothioate is sourced from PubChem (CID 2743738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).