ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate

C34H28N4O2S — CID 73347699

IUPACethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C34H28N4O2S/c1-2-40-33(39)29-24-38(28-21-13-6-14-22-28)36-31(29)32-30(26-17-9-4-10-18-26)35-34(41-32)37(27-19-11-5-12-20-27)23-25-15-7-3-8-16-25/h3-22,24H,2,23H2,1H3
InChIKeyGRADQWZREKCOJR-UHFFFAOYSA-N
MW556.69 g/mol
LogP8.18
Rot. Bonds9

About ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate

ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 73347699) has the molecular formula C34H28N4O2S and a molecular weight of 556.69 g/mol. Its IUPAC name is ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID73347699
Molecular FormulaC34H28N4O2S
Molecular Weight556.69 g/mol
Exact Mass556.19
IUPAC Nameethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C34H28N4O2S/c1-2-40-33(39)29-24-38(28-21-13-6-14-22-28)36-31(29)32-30(26-17-9-4-10-18-26)35-34(41-32)37(27-19-11-5-12-20-27)23-25-15-7-3-8-16-25/h3-22,24H,2,23H2,1H3
InChIKeyGRADQWZREKCOJR-UHFFFAOYSA-N
XLogP8.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methylthiazole-5-carboxylate
CID 24950862
2-(3,5-Diphenyl-pyrazol-1-yl)-4-methyl-thiazole-5-carboxylic acid adamantan-1-ylmethyl ester
CID 24951338
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 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727559
Ethyl 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727561
ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
CID 1324654
ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
CID 73346178
ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 73346179
ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
CID 73347700
ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
CID 73347701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (CID 73347699) is ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is GRADQWZREKCOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O2S/c1-2-40-33(39)29-24-38(28-21-13-6-14-22-28)36-31(29)32-30(26-17-9-4-10-18-26)35-34(41-32)37(27-19-11-5-12-20-27)23-25-15-7-3-8-16-25/h3-22,24H,2,23H2,1H3.
What are the key properties of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 73347699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).