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

C28H24N4O2S — CID 73347700

IUPACethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H24N4O2S/c1-3-34-27(33)23-19-32(22-17-11-6-12-18-22)30-25(23)26-24(20-13-7-4-8-14-20)29-28(35-26)31(2)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3
InChIKeyGGNKDNUOZCPJTI-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.61
Rot. Bonds7

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

ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 73347700) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID73347700
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Nameethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H24N4O2S/c1-3-34-27(33)23-19-32(22-17-11-6-12-18-22)30-25(23)26-24(20-13-7-4-8-14-20)29-28(35-26)31(2)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3
InChIKeyGGNKDNUOZCPJTI-UHFFFAOYSA-N
XLogP6.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 41475510
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 4803119
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
methyl 5-(4-ethoxycarbonyl-1-phenylpyrazol-3-yl)pyrazine-2-carboxylate
CID 173238614
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-(4-methylphenyl)-3-phenylpyrazole-4-carboxylate
CID 18130445
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate (CID 73347700) is ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is GGNKDNUOZCPJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-3-34-27(33)23-19-32(22-17-11-6-12-18-22)30-25(23)26-24(20-13-7-4-8-14-20)29-28(35-26)31(2)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3.
What are the key properties of ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 73347700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).