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

C22H20N4O2S — CID 73350805

IUPACethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)17-14-23-25-19(17)20-18(15-10-6-4-7-11-15)24-22(29-20)26(2)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H,23,25)
InChIKeyAAVRKHHHPPZDDP-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.14
Rot. Bonds6

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

ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate (PubChem CID 73350805) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate
PubChem CID73350805
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nameethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)17-14-23-25-19(17)20-18(15-10-6-4-7-11-15)24-22(29-20)26(2)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H,23,25)
InChIKeyAAVRKHHHPPZDDP-UHFFFAOYSA-N
XLogP5.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

octyl 2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methylthiazole-5-carboxylate
CID 24950862
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727551
ethyl 4-[4-(dimethylamino)phenyl]-3-methyl-6-[[(E)-(5-phenyl-1,3-thiazol-2-yl)iminomethyl]amino]-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 145982238
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4-phenylthiazole-5-carboxylate
CID 17143601
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-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
CID 73347699
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
ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
CID 73349221
ethyl 3-[2-(N-ethylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 73349222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate (CID 73350805) is ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate?
The InChIKey is AAVRKHHHPPZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-21(27)17-14-23-25-19(17)20-18(15-10-6-4-7-11-15)24-22(29-20)26(2)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate?
ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 73350805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).