ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

C13H13ClN4O2S — CID 2816408

IUPACethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21)
InChIKeyWXPPGDOWCHYFSR-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.05
Rot. Bonds4

About ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 2816408) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID2816408
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Nameethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21)
InChIKeyWXPPGDOWCHYFSR-UHFFFAOYSA-N
XLogP3.05
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.05
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

ethyl 5-[(anilinocarbothioyl)amino]-1H-pyrazole-4-carboxylate
CID 2816406
Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 757292
5-[[(3,4-dichloroanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid methyl ester
CID 3448551
5-[[(2-methylanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid methyl ester
CID 4244375
methyl 5-[(2-chloro-4-methylphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
CID 4244376
Ethyl 3-[(thioxo{[3-(trifluoromethyl)phenyl]amino}methyl)amino]pyrazole-4-carb oxylate
CID 2816409
ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate
CID 2816405
ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
CID 15100295
Methyl 5-[(3,4-dichlorophenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate
CID 44315863
ethyl 5-[(2-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
CID 76322807
ethyl 5-[(4-bromophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
CID 76326375
ethyl 5-[(3-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
CID 76333624

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 2816408) is ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is WXPPGDOWCHYFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21).
What are the key properties of ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2816408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).