[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C22H17F2N3O3S — CID 166336205

IUPAC[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCc3ccn(-c4cccc(F)c4)n3)s2)c(F)c1
InChIInChI=1S/C22H17F2N3O3S/c1-13-20(31-21(25-13)18-7-6-17(29-2)11-19(18)24)22(28)30-12-15-8-9-27(26-15)16-5-3-4-14(23)10-16/h3-11H,12H2,1-2H3
InChIKeyUTQNSJGNKMIGCE-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.95
Rot. Bonds6

About [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 166336205) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID166336205
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCc3ccn(-c4cccc(F)c4)n3)s2)c(F)c1
InChIInChI=1S/C22H17F2N3O3S/c1-13-20(31-21(25-13)18-7-6-17(29-2)11-19(18)24)22(28)30-12-15-8-9-27(26-15)16-5-3-4-14(23)10-16/h3-11H,12H2,1-2H3
InChIKeyUTQNSJGNKMIGCE-UHFFFAOYSA-N
XLogP4.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Sipoglitazar
CID 9825652
2-[3-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
CID 155541173
2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 70767045
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727552
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 118727553
Ethyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727555
Ethyl 4-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727556
Ethyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727557
Ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727558
Ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727559
Ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727560
Ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727561

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 166336205) is [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)OCc3ccn(-c4cccc(F)c4)n3)s2)c(F)c1.
What is the InChIKey of [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UTQNSJGNKMIGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-13-20(31-21(25-13)18-7-6-17(29-2)11-19(18)24)22(28)30-12-15-8-9-27(26-15)16-5-3-4-14(23)10-16/h3-11H,12H2,1-2H3.
What are the key properties of [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166336205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).