ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

C28H22FN3O3S — CID 118727560

IUPACethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H22FN3O3S/c1-3-35-28(33)26-25(19-11-15-22(34-2)16-12-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-9-13-20(29)14-10-18/h4-17H,3H2,1-2H3
InChIKeyKXTQLAZSOBFAOZ-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.65
Rot. Bonds7

About ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 118727560) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID118727560
Molecular FormulaC28H22FN3O3S
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H22FN3O3S/c1-3-35-28(33)26-25(19-11-15-22(34-2)16-12-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-9-13-20(29)14-10-18/h4-17H,3H2,1-2H3
InChIKeyKXTQLAZSOBFAOZ-UHFFFAOYSA-N
XLogP6.65
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727567
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
ethyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3891712
ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 10649541
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
4-fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (CID 118727560) is ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KXTQLAZSOBFAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-3-35-28(33)26-25(19-11-15-22(34-2)16-12-19)30-27(36-26)23-17-32(21-7-5-4-6-8-21)31-24(23)18-9-13-20(29)14-10-18/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).