[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate

C22H18N4O3S — CID 70676383

IUPAC[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C(=O)c3snnc3C)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-9-11-16(12-10-13)22(28)29-21-18(19(27)20-15(3)23-25-30-20)14(2)24-26(21)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyUSOMGWHMBLTAHP-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.10
Rot. Bonds5

About [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate

[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate (PubChem CID 70676383) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
PubChem CID70676383
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C(=O)c3snnc3C)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-9-11-16(12-10-13)22(28)29-21-18(19(27)20-15(3)23-25-30-20)14(2)24-26(21)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyUSOMGWHMBLTAHP-UHFFFAOYSA-N
XLogP4.10
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2745836
[4-Benzoyl-2-(4-fluorophenyl)-5-methyl-pyrazol-3-yl] benzoate
CID 16077235
[5-Methyl-4-(4-methylbenzoyl)-2-phenyl-pyrazol-3-yl] 4-methylbenzoate
CID 16077236
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 70676382
3-Methyl-1-phenyl-1h-pyrazol-5-yl 4-methylbenzoate
CID 11022695
1-Phenyl-3-methyl-5-benzoyloxy-4-benzoylpyrazole
CID 12629783
6-(4-Methylphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazol-4(1h)-one
CID 129843043
[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-chlorobenzoate
CID 70676385
[1,3-Dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate
CID 15171264

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate (CID 70676383) is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(C(=O)c3snnc3C)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The InChIKey is USOMGWHMBLTAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-9-11-16(12-10-13)22(28)29-21-18(19(27)20-15(3)23-25-30-20)14(2)24-26(21)17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate?
[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate has a molecular weight of 418.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 70676383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).