4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid

C12H11ClN4O2S — CID 19343563

IUPAC4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=S)Nc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H11ClN4O2S/c1-17-10(11(18)19)9(6-14-17)16-12(20)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyGESXIWPQYQKLHQ-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.58
Rot. Bonds3

About 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid

4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19343563) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19343563
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=S)Nc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H11ClN4O2S/c1-17-10(11(18)19)9(6-14-17)16-12(20)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyGESXIWPQYQKLHQ-UHFFFAOYSA-N
XLogP2.58
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)carbamoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19447892
1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
CID 19343582
1-(3-chlorophenyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]urea
CID 19449713
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
4-(3-fluoroanilino)-1-methylpyrazole-5-carboxylic acid
CID 12985697
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401599
N-(3-chlorophenyl)-1-methyl-5-propan-2-ylpyrazole-4-carboxamide
CID 123777570
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid (CID 19343563) is 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=S)Nc2cccc(Cl)c2)c1C(=O)O.
What is the InChIKey of 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is GESXIWPQYQKLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-17-10(11(18)19)9(6-14-17)16-12(20)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid?
4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 310.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19343563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).