1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide

C11H10ClN3S — CID 82528276

IUPAC1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3S/c1-7-10(11(13)16)6-14-15(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,13,16)
InChIKeyMCWVRGXZNJBGAK-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.47
Rot. Bonds2

About 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide

1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide (PubChem CID 82528276) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
PubChem CID82528276
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3S/c1-7-10(11(13)16)6-14-15(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,13,16)
InChIKeyMCWVRGXZNJBGAK-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide (CID 82528276) is 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide?
The InChIKey is MCWVRGXZNJBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7-10(11(13)16)6-14-15(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,13,16).
What are the key properties of 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide?
1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide has a molecular weight of 251.74 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 82528276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).