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

C27H19ClFN3O2S — CID 118727562

IUPACethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClFN3O2S/c1-2-34-27(33)25-24(18-8-12-19(28)13-9-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-10-14-20(29)15-11-17/h3-16H,2H2,1H3
InChIKeyWBQVHDPFOXTTCF-UHFFFAOYSA-N
MW503.99 g/mol
LogP7.30
Rot. Bonds6

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

ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118727562) has the molecular formula C27H19ClFN3O2S and a molecular weight of 503.99 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID118727562
Molecular FormulaC27H19ClFN3O2S
Molecular Weight503.99 g/mol
Exact Mass503.09
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClFN3O2S/c1-2-34-27(33)25-24(18-8-12-19(28)13-9-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-10-14-20(29)15-11-17/h3-16H,2H2,1H3
InChIKeyWBQVHDPFOXTTCF-UHFFFAOYSA-N
XLogP7.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-chlorophenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole-5-carboxylate
CID 118709538
Ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
CID 90643516
Ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-thiazole-5-carboxylate
CID 46881027
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727551
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 4-(4-chlorophenyl)-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 118727554
Ethyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727555
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate (CID 118727562) is ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is WBQVHDPFOXTTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O2S/c1-2-34-27(33)25-24(18-8-12-19(28)13-9-18)30-26(35-25)22-16-32(21-6-4-3-5-7-21)31-23(22)17-10-14-20(29)15-11-17/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 503.99 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).