4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

C13H13ClFN5OS — CID 17297998

IUPAC4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C13H13ClFN5OS/c1-2-20-11(12(16)21)10(6-17-20)19-13(22)18-7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H2,16,21)(H2,18,19,22)
InChIKeyJBVKKODSNDQJCX-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.60
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 17297998) has the molecular formula C13H13ClFN5OS and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID17297998
Molecular FormulaC13H13ClFN5OS
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C13H13ClFN5OS/c1-2-20-11(12(16)21)10(6-17-20)19-13(22)18-7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H2,16,21)(H2,18,19,22)
InChIKeyJBVKKODSNDQJCX-UHFFFAOYSA-N
XLogP2.60
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.60
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

N-(3-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 739812
N-(2-bromophenyl)-N'-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 1226311
1-(3,5-Dichloro-phenyl)-3-(2-methyl-2H-pyrazole-3-carbonyl)-thiourea
CID 755207
4-bromo-N-(3-chloro-4-fluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 755380
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-chlorophenyl)hydrazinecarbothioamide
CID 842815
N-(3-chlorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891989
4-chloro-N-(3-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 903329
N-(3-chlorophenyl)-1-methyl-4-{[(E)-phenylmethylidene]amino}-1H-pyrazole-5-carboxamide
CID 832383
1-ethyl-4-({[(2-phenylethyl)amino]carbonothioyl}amino)-1H-pyrazole-5-carboxamide
CID 971185
N-(3,5-dichlorophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 841172
4-{[(2,4-Difluorophenyl)amino]carbonylamino}-1-methylpyrazole-5-carboxamide
CID 2956339
4-[(3-Chloro-4-fluorophenyl)carbamothioylamino]-2-methylpyrazole-3-carboxamide
CID 970179

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (CID 17297998) is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is JBVKKODSNDQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5OS/c1-2-20-11(12(16)21)10(6-17-20)19-13(22)18-7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H2,16,21)(H2,18,19,22).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 17297998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).