5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide

C9H10ClN5S — CID 63758635

IUPAC5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(-n2cc(Cl)cn2)c1C(N)=S
InChIInChI=1S/C9H10ClN5S/c1-5-7(8(11)16)9(14(2)13-5)15-4-6(10)3-12-15/h3-4H,1-2H3,(H2,11,16)
InChIKeyHMAIJGIHXRTRFO-UHFFFAOYSA-N
MW255.73 g/mol
LogP1.20
Rot. Bonds2

About 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide

5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63758635) has the molecular formula C9H10ClN5S and a molecular weight of 255.73 g/mol. Its IUPAC name is 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63758635
Molecular FormulaC9H10ClN5S
Molecular Weight255.73 g/mol
Exact Mass255.03
IUPAC Name5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(-n2cc(Cl)cn2)c1C(N)=S
InChIInChI=1S/C9H10ClN5S/c1-5-7(8(11)16)9(14(2)13-5)15-4-6(10)3-12-15/h3-4H,1-2H3,(H2,11,16)
InChIKeyHMAIJGIHXRTRFO-UHFFFAOYSA-N
XLogP1.20
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide (CID 63758635) is 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(-n2cc(Cl)cn2)c1C(N)=S.
What is the InChIKey of 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is HMAIJGIHXRTRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5S/c1-5-7(8(11)16)9(14(2)13-5)15-4-6(10)3-12-15/h3-4H,1-2H3,(H2,11,16).
What are the key properties of 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide?
5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 255.73 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63758635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).