[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate

C21H15FN4O3S — CID 70676532

IUPAC[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(C(=O)c2ccc(F)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H15FN4O3S/c1-12-17(18(27)14-8-10-15(22)11-9-14)20(26(24-12)16-6-4-3-5-7-16)29-21(28)19-13(2)23-25-30-19/h3-11H,1-2H3
InChIKeyXCNNBMXZPZQLQU-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.93
Rot. Bonds5

About [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate

[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate (PubChem CID 70676532) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
PubChem CID70676532
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(C(=O)c2ccc(F)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H15FN4O3S/c1-12-17(18(27)14-8-10-15(22)11-9-14)20(26(24-12)16-6-4-3-5-7-16)29-21(28)19-13(2)23-25-30-19/h3-11H,1-2H3
InChIKeyXCNNBMXZPZQLQU-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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Related Compounds

CID 2745836
CID 2745836
CID 2799377
CID 2799377
CID 16077235
CID 16077235
CID 16077236
CID 16077236
CID 2799337
CID 2799337
CID 70676382
CID 70676382
CID 12629783
CID 12629783
CID 42726702
CID 42726702
CID 42727160
CID 42727160
CID 42728891
CID 42728891
CID 70676220
CID 70676220
CID 70676219
CID 70676219

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate (CID 70676532) is [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Oc1c(C(=O)c2ccc(F)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The InChIKey is XCNNBMXZPZQLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c1-12-17(18(27)14-8-10-15(22)11-9-14)20(26(24-12)16-6-4-3-5-7-16)29-21(28)19-13(2)23-25-30-19/h3-11H,1-2H3.
What are the key properties of [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
[4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate 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 [4-(4-fluorobenzoyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 70676532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).