methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

C13H13ClN4O2S — CID 4244376

IUPACmethyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H13ClN4O2S/c1-7-3-4-10(9(14)5-7)16-13(21)17-11-8(6-15-18-11)12(19)20-2/h3-6H,1-2H3,(H3,15,16,17,18,21)
InChIKeySUMNGRNBLMGRFN-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.97
Rot. Bonds3

About methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 4244376) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID4244376
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Namemethyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H13ClN4O2S/c1-7-3-4-10(9(14)5-7)16-13(21)17-11-8(6-15-18-11)12(19)20-2/h3-6H,1-2H3,(H3,15,16,17,18,21)
InChIKeySUMNGRNBLMGRFN-UHFFFAOYSA-N
XLogP2.97
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 4244376) is methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl.
What is the InChIKey of methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is SUMNGRNBLMGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-7-3-4-10(9(14)5-7)16-13(21)17-11-8(6-15-18-11)12(19)20-2/h3-6H,1-2H3,(H3,15,16,17,18,21).
What are the key properties of methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 4244376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).