ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol

C38H42N6O7S2 — CID 158714102

IUPACethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol
SMILESCCOC(=O)c1nn(Cc2ccc(OC)cc2)cc1-c1nc(C)sc1C(C)=O.COc1ccc(Cn2cc(-c3nc(C)sc3C(C)O)c(CO)n2)cc1
InChIInChI=1S/C20H21N3O4S.C18H21N3O3S/c1-5-27-20(25)18-16(17-19(12(2)24)28-13(3)21-17)11-23(22-18)10-14-6-8-15(26-4)9-7-14;1-11(23)18-17(19-12(2)25-18)15-9-21(20-16(15)10-22)8-13-4-6-14(24-3)7-5-13/h6-9,11H,5,10H2,1-4H3;4-7,9,11,22-23H,8,10H2,1-3H3
InChIKeyIJCAXMFGOOKQOW-UHFFFAOYSA-N
MW758.92 g/mol
LogP6.67
Rot. Bonds13

About ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol

ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol (PubChem CID 158714102) has the molecular formula C38H42N6O7S2 and a molecular weight of 758.92 g/mol. Its IUPAC name is ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Nameethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol
PubChem CID158714102
Molecular FormulaC38H42N6O7S2
Molecular Weight758.92 g/mol
Exact Mass758.26
IUPAC Nameethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol
SMILESCCOC(=O)c1nn(Cc2ccc(OC)cc2)cc1-c1nc(C)sc1C(C)=O.COc1ccc(Cn2cc(-c3nc(C)sc3C(C)O)c(CO)n2)cc1
InChIInChI=1S/C20H21N3O4S.C18H21N3O3S/c1-5-27-20(25)18-16(17-19(12(2)24)28-13(3)21-17)11-23(22-18)10-14-6-8-15(26-4)9-7-14;1-11(23)18-17(19-12(2)25-18)15-9-21(20-16(15)10-22)8-13-4-6-14(24-3)7-5-13/h6-9,11H,5,10H2,1-4H3;4-7,9,11,22-23H,8,10H2,1-3H3
InChIKeyIJCAXMFGOOKQOW-UHFFFAOYSA-N
XLogP6.67
TPSA163.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol with MolForge

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Related Compounds

3-phenyl-1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-1H-pyrazol-4-carboxylic acid
CID 23024785
1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-3-(2-thienyl)-1H-pyrazole-4-carboxylic acid
CID 23024802
ethyl 1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-3-(2-thienyl)-1H-pyrazole-4-carboxylate
CID 23024852
2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate
CID 66669136
Ethyl-4-(1-(4-methoxybenzyl)-3-(1-hydroxypropyl)-1H-pyrazol-4-yl)-2-aminothiazole-5-carboxylate
CID 86696935
Ethyl 4-(1-(4-methoxybenzyl)-3-(1-hydroxypropyl)-1H-pyrazol-4-yl)-2-(5-methyl-1,2,4-thiadiazol-3-ylamino)thiazole-5-carboxylate
CID 86696941
Ethyl 4-[3-ethoxycarbonyl-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carboxylate
CID 89746638
4-[3-(1-Hydroxyethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carbaldehyde
CID 89746642
Ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 89746650
Ethyl 4-(5-formyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 89746668
1-[4-[3-(1-Hydroxyethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazol-5-yl]ethanone
CID 123342286
4-[3-(1-Hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
CID 123417164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol?
The IUPAC name of ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol (CID 158714102) is ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol is CCOC(=O)c1nn(Cc2ccc(OC)cc2)cc1-c1nc(C)sc1C(C)=O.COc1ccc(Cn2cc(-c3nc(C)sc3C(C)O)c(CO)n2)cc1.
What is the InChIKey of ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol?
The InChIKey is IJCAXMFGOOKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S.C18H21N3O3S/c1-5-27-20(25)18-16(17-19(12(2)24)28-13(3)21-17)11-23(22-18)10-14-6-8-15(26-4)9-7-14;1-11(23)18-17(19-12(2)25-18)15-9-21(20-16(15)10-22)8-13-4-6-14(24-3)7-5-13/h6-9,11H,5,10H2,1-4H3;4-7,9,11,22-23H,8,10H2,1-3H3.
What are the key properties of ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol?
ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol has a molecular weight of 758.92 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-acetyl-2-methyl-1,3-thiazol-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;1-[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 158714102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).