[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate

C21H15FN4O3S — CID 70676382

IUPAC[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1F
InChIInChI=1S/C21H15FN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)14-8-4-3-5-9-14)29-21(28)15-10-6-7-11-16(15)22/h3-11H,1-2H3
InChIKeyGKNHEZJHHGEEAV-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.93
Rot. Bonds5

About [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate

[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate (PubChem CID 70676382) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
PubChem CID70676382
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1F
InChIInChI=1S/C21H15FN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)14-8-4-3-5-9-14)29-21(28)15-10-6-7-11-16(15)22/h3-11H,1-2H3
InChIKeyGKNHEZJHHGEEAV-UHFFFAOYSA-N
XLogP3.93
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate (CID 70676382) is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate is Cc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1F.
What is the InChIKey of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The InChIKey is GKNHEZJHHGEEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)14-8-4-3-5-9-14)29-21(28)15-10-6-7-11-16(15)22/h3-11H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate has a molecular weight of 422.44 g/mol, XLogP of 3.93, 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] 2-fluorobenzoate is sourced from PubChem (CID 70676382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).