phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate

C20H16N4O2S — CID 2745836

IUPACphenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate
SMILESCc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H16N4O2S/c1-13-17(20(25)26-16-11-7-4-8-12-16)18(19-14(2)21-23-27-19)24(22-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyOZAOIIVGXOIGBM-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.23
Rot. Bonds4

About phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate

phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2745836) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID2745836
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Namephenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate
SMILESCc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H16N4O2S/c1-13-17(20(25)26-16-11-7-4-8-12-16)18(19-14(2)21-23-27-19)24(22-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyOZAOIIVGXOIGBM-UHFFFAOYSA-N
XLogP4.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740672
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
(4-Methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2740667
methyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 2745837
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 2745838
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 70676382
Methyl 3-(4-ethoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 89723797
S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate
CID 2745839
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 70676220
[4-(4-Fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
CID 70676532
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate
CID 70676219
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 70676383

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate (CID 2745836) is phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate is Cc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1.
What is the InChIKey of phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is OZAOIIVGXOIGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-17(20(25)26-16-11-7-4-8-12-16)18(19-14(2)21-23-27-19)24(22-13)15-9-5-3-6-10-15/h3-12H,1-2H3.
What are the key properties of phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate?
phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2745836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).