1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid

C17H18N6O2S — CID 19343584

IUPAC1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2cnn(C)c2C(=O)O)cn1
InChIInChI=1S/C17H18N6O2S/c1-11-5-3-4-6-12(11)9-23-10-13(7-19-23)20-17(26)21-14-8-18-22(2)15(14)16(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyFWUBYJDITHLUFV-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.48
Rot. Bonds5

About 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid

1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid (PubChem CID 19343584) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
PubChem CID19343584
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2cnn(C)c2C(=O)O)cn1
InChIInChI=1S/C17H18N6O2S/c1-11-5-3-4-6-12(11)9-23-10-13(7-19-23)20-17(26)21-14-8-18-22(2)15(14)16(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyFWUBYJDITHLUFV-UHFFFAOYSA-N
XLogP2.48
TPSA97.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679605
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445726
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445725
(Z)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,3-diphenylprop-2-enamide
CID 19346305

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid (CID 19343584) is 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid is Cc1ccccc1Cn1cc(NC(=S)Nc2cnn(C)c2C(=O)O)cn1.
What is the InChIKey of 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid?
The InChIKey is FWUBYJDITHLUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-11-5-3-4-6-12(11)9-23-10-13(7-19-23)20-17(26)21-14-8-18-22(2)15(14)16(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H2,20,21,26).
What are the key properties of 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid?
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid has a molecular weight of 370.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19343584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).