O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate

C14H16N2O2S — CID 139909432

IUPACO-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate
SMILESCCOC(=S)c1cc(C)nn1-c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(19)13-9-10(2)15-16(13)11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3
InChIKeyCXHNSNPKTIEXLZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.90
Rot. Bonds4

About O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate

O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate (PubChem CID 139909432) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameO-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate
PubChem CID139909432
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameO-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate
SMILESCCOC(=S)c1cc(C)nn1-c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(19)13-9-10(2)15-16(13)11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3
InChIKeyCXHNSNPKTIEXLZ-UHFFFAOYSA-N
XLogP2.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate
CID 90331961
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
1-(4-methoxyphenyl)-3-methyl-5-(2-phenylethyl)pyrazole
CID 15505631
ethyl 1-(4-methoxyphenyl)-3-methylsulfonylpyrazole-5-carboxylate
CID 22318530
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10001274
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
CID 134396852
N-butyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42755291
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate?
The IUPAC name of O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate (CID 139909432) is O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate?
The canonical SMILES for O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate is CCOC(=S)c1cc(C)nn1-c1ccc(OC)cc1.
What is the InChIKey of O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate?
The InChIKey is CXHNSNPKTIEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-18-14(19)13-9-10(2)15-16(13)11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3.
What are the key properties of O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate?
O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate has a molecular weight of 276.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 139909432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).