ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate

C29H25FN4O2S — CID 73349222

IUPACethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H25FN4O2S/c1-3-33(22-13-9-6-10-14-22)29-31-25(20-11-7-5-8-12-20)27(37-29)26-24(28(35)36-4-2)19-34(32-26)23-17-15-21(30)16-18-23/h5-19H,3-4H2,1-2H3
InChIKeyFZMZDNIBXFEUJZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.14
Rot. Bonds8

About ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate

ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 73349222) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID73349222
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Nameethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H25FN4O2S/c1-3-33(22-13-9-6-10-14-22)29-31-25(20-11-7-5-8-12-20)27(37-29)26-24(28(35)36-4-2)19-34(32-26)23-17-15-21(30)16-18-23/h5-19H,3-4H2,1-2H3
InChIKeyFZMZDNIBXFEUJZ-UHFFFAOYSA-N
XLogP7.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482614
ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482619
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1486735
octyl 2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methylthiazole-5-carboxylate
CID 24950862
3-[2-(Methylphenylamino)-4-phenylthiazol-5-yl]-1h-pyrazole-4-carboxylic acid ethyl ester
CID 73350805
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-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 118727553
Ethyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727557
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 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 73349222) is ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is FZMZDNIBXFEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-3-33(22-13-9-6-10-14-22)29-31-25(20-11-7-5-8-12-20)27(37-29)26-24(28(35)36-4-2)19-34(32-26)23-17-15-21(30)16-18-23/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate?
ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 73349222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).