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

C29H26N4O2S — CID 73349221

IUPACethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O2S/c1-3-32(22-16-10-6-11-17-22)29-30-25(21-14-8-5-9-15-21)27(36-29)26-24(28(34)35-4-2)20-33(31-26)23-18-12-7-13-19-23/h5-20H,3-4H2,1-2H3
InChIKeyMXZTYELKRPQDLY-UHFFFAOYSA-N
MW494.62 g/mol
LogP7.00
Rot. Bonds8

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

ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 73349221) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID73349221
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Nameethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O2S/c1-3-32(22-16-10-6-11-17-22)29-30-25(21-14-8-5-9-15-21)27(36-29)26-24(28(34)35-4-2)20-33(31-26)23-18-12-7-13-19-23/h5-20H,3-4H2,1-2H3
InChIKeyMXZTYELKRPQDLY-UHFFFAOYSA-N
XLogP7.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (CID 73349221) is ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)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-phenylpyrazole-4-carboxylate?
The InChIKey is MXZTYELKRPQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-3-32(22-16-10-6-11-17-22)29-30-25(21-14-8-5-9-15-21)27(36-29)26-24(28(34)35-4-2)20-33(31-26)23-18-12-7-13-19-23/h5-20H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 7.00, 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-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 73349221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).