2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H14FN3O2S — CID 68797629

IUPAC2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2[nH]ncc2CCc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C16H14FN3O2S/c1-9-14(16(21)22)23-15(19-9)13-11(8-18-20-13)5-2-10-3-6-12(17)7-4-10/h3-4,6-8H,2,5H2,1H3,(H,18,20)(H,21,22)
InChIKeyFDCCYXUSZNHMFA-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 68797629) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID68797629
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2[nH]ncc2CCc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C16H14FN3O2S/c1-9-14(16(21)22)23-15(19-9)13-11(8-18-20-13)5-2-10-3-6-12(17)7-4-10/h3-4,6-8H,2,5H2,1H3,(H,18,20)(H,21,22)
InChIKeyFDCCYXUSZNHMFA-UHFFFAOYSA-N
XLogP3.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 68797629) is 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2[nH]ncc2CCc2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FDCCYXUSZNHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-9-14(16(21)22)23-15(19-9)13-11(8-18-20-13)5-2-10-3-6-12(17)7-4-10/h3-4,6-8H,2,5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).