1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide

C12H12N6O3S — CID 2210715

IUPAC1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide
SMILESCn1ncc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C12H12N6O3S/c1-17-10(11(13)19)9(6-14-17)16-12(22)15-7-3-2-4-8(5-7)18(20)21/h2-6H,1H3,(H2,13,19)(H2,15,16,22)
InChIKeyRGFHILVZSPQYEG-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.24
Rot. Bonds4

About 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide

1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide (PubChem CID 2210715) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide
PubChem CID2210715
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide
SMILESCn1ncc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C12H12N6O3S/c1-17-10(11(13)19)9(6-14-17)16-12(22)15-7-3-2-4-8(5-7)18(20)21/h2-6H,1H3,(H2,13,19)(H2,15,16,22)
InChIKeyRGFHILVZSPQYEG-UHFFFAOYSA-N
XLogP1.24
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide 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-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide (CID 2210715) is 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide is Cn1ncc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C(N)=O.
What is the InChIKey of 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide?
The InChIKey is RGFHILVZSPQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-17-10(11(13)19)9(6-14-17)16-12(22)15-7-3-2-4-8(5-7)18(20)21/h2-6H,1H3,(H2,13,19)(H2,15,16,22).
What are the key properties of 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide?
1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide has a molecular weight of 320.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-nitrophenyl)carbamothioylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 2210715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).