3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

C10H10ClN5S — CID 61098476

IUPAC3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(-n2cc(Cl)cn2)c(C(N)=S)c1C
InChIInChI=1S/C10H10ClN5S/c1-5-6(2)14-15-10(8(5)9(12)17)16-4-7(11)3-13-16/h3-4H,1-2H3,(H2,12,17)
InChIKeyUKXMDFNYGYQOIM-UHFFFAOYSA-N
MW267.75 g/mol
LogP1.57
Rot. Bonds2

About 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61098476) has the molecular formula C10H10ClN5S and a molecular weight of 267.75 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61098476
Molecular FormulaC10H10ClN5S
Molecular Weight267.75 g/mol
Exact Mass267.03
IUPAC Name3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(-n2cc(Cl)cn2)c(C(N)=S)c1C
InChIInChI=1S/C10H10ClN5S/c1-5-6(2)14-15-10(8(5)9(12)17)16-4-7(11)3-13-16/h3-4H,1-2H3,(H2,12,17)
InChIKeyUKXMDFNYGYQOIM-UHFFFAOYSA-N
XLogP1.57
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.75
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromopyrazol-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 61090116
5,6-dimethyl-3-thiomorpholin-4-ylpyridazine-4-carbothioamide
CID 61097477
3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 65126357
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 114536982
3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098668
4-chloro-6-(4-chloropyrazol-1-yl)pyrimidin-5-amine
CID 63022065
2-(4-chloropyrazol-1-yl)-3,5-dimethylpyridine
CID 170380800
2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide
CID 62497554
3-[(1-ethylpyrazol-4-yl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098256
5,6-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)pyridazine-4-carbothioamide
CID 114593343
5,6-dimethyl-3-propan-2-yloxypyridazine-4-carbothioamide
CID 61097067
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide
CID 102781113

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (CID 61098476) is 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(-n2cc(Cl)cn2)c(C(N)=S)c1C.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is UKXMDFNYGYQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5S/c1-5-6(2)14-15-10(8(5)9(12)17)16-4-7(11)3-13-16/h3-4H,1-2H3,(H2,12,17).
What are the key properties of 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 267.75 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61098476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).