5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide

C13H15ClN4S — CID 63756519

IUPAC5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCc2ccc(Cl)cc2)c1C(N)=S
InChIInChI=1S/C13H15ClN4S/c1-8-11(12(15)19)13(18(2)17-8)16-7-9-3-5-10(14)6-4-9/h3-6,16H,7H2,1-2H3,(H2,15,19)
InChIKeyZQUSFVSAAIRGNG-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.63
Rot. Bonds4

About 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide

5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756519) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756519
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCc2ccc(Cl)cc2)c1C(N)=S
InChIInChI=1S/C13H15ClN4S/c1-8-11(12(15)19)13(18(2)17-8)16-7-9-3-5-10(14)6-4-9/h3-6,16H,7H2,1-2H3,(H2,15,19)
InChIKeyZQUSFVSAAIRGNG-UHFFFAOYSA-N
XLogP2.63
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
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 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756519) is 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NCc2ccc(Cl)cc2)c1C(N)=S.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ZQUSFVSAAIRGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-8-11(12(15)19)13(18(2)17-8)16-7-9-3-5-10(14)6-4-9/h3-6,16H,7H2,1-2H3,(H2,15,19).
What are the key properties of 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 294.81 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).