4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide

C14H16ClN5O2S — CID 2208391

IUPAC4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1
InChIInChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
InChIKeyPCHRYHSDDPPZBV-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.47
Rot. Bonds5

About 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide

4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide (PubChem CID 2208391) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide
PubChem CID2208391
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1
InChIInChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
InChIKeyPCHRYHSDDPPZBV-UHFFFAOYSA-N
XLogP2.47
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)urea
CID 2811436
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyphenyl)hydrazinecarbothioamide
CID 842837
1-(5-Chloro-2-methoxyphenyl)-3-[2-(4-chloro-1-pyrazolyl)ethyl]thiourea
CID 971629
4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide
CID 1226243
N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 695408
1-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 1296233
N-(5-chloro-2-methoxyphenyl)-2-((6-isobutyl-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)thio)acetamide
CID 71802570
3-(5-chloro-2-methoxyphenyl)-1-{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}urea
CID 97428208
1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea
CID 970116
4-chloro-N-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263377
4-chloro-N-[2-(difluoromethoxy)phenyl]-1-methylpyrazole-3-carboxamide
CID 19263680
Propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344744

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide (CID 2208391) is 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is PCHRYHSDDPPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23).
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide?
4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 353.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 2208391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).