5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide

C12H12ClN3OS — CID 63750938

IUPAC5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1C(N)=S
InChIInChI=1S/C12H12ClN3OS/c1-7-10(11(14)18)12(16(2)15-7)17-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H2,14,18)
InChIKeyYHPXUKSKAZKAKO-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.81
Rot. Bonds3

About 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide

5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63750938) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63750938
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1C(N)=S
InChIInChI=1S/C12H12ClN3OS/c1-7-10(11(14)18)12(16(2)15-7)17-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H2,14,18)
InChIKeyYHPXUKSKAZKAKO-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
5-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752296
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
CID 63751456
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752126
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
1,3-dimethyl-5-[4-(methylamino)phenoxy]pyrazole-4-carboxamide
CID 55243072
1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
CID 63756902
1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
CID 63753156

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 63750938) is 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(N)=S.
What is the InChIKey of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YHPXUKSKAZKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-7-10(11(14)18)12(16(2)15-7)17-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H2,14,18).
What are the key properties of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 281.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63750938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).