ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol

C39H44N6O8S — CID 159133040

IUPACethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol
SMILESCCOC(=O)C1=C(c2cn(Cc3ccc(OC)cc3)nc2C(=O)OCC)N=C(C)C1.COc1ccc(Cn2cc(-c3nc(C)sc3CO)c(CO)n2)cc1
InChIInChI=1S/C22H25N3O5.C17H19N3O3S/c1-5-29-21(26)17-11-14(3)23-19(17)18-13-25(24-20(18)22(27)30-6-2)12-15-7-9-16(28-4)10-8-15;1-11-18-17(16(10-22)24-11)14-8-20(19-15(14)9-21)7-12-3-5-13(23-2)6-4-12/h7-10,13H,5-6,11-12H2,1-4H3;3-6,8,21-22H,7,9-10H2,1-2H3
InChIKeyKHDFETWKOTVULN-UHFFFAOYSA-N
MW756.88 g/mol
LogP5.61
Rot. Bonds14

About ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol

ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol (PubChem CID 159133040) has the molecular formula C39H44N6O8S and a molecular weight of 756.88 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol
PubChem CID159133040
Molecular FormulaC39H44N6O8S
Molecular Weight756.88 g/mol
Exact Mass756.29
IUPAC Nameethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol
SMILESCCOC(=O)C1=C(c2cn(Cc3ccc(OC)cc3)nc2C(=O)OCC)N=C(C)C1.COc1ccc(Cn2cc(-c3nc(C)sc3CO)c(CO)n2)cc1
InChIInChI=1S/C22H25N3O5.C17H19N3O3S/c1-5-29-21(26)17-11-14(3)23-19(17)18-13-25(24-20(18)22(27)30-6-2)12-15-7-9-16(28-4)10-8-15;1-11-18-17(16(10-22)24-11)14-8-20(19-15(14)9-21)7-12-3-5-13(23-2)6-4-12/h7-10,13H,5-6,11-12H2,1-4H3;3-6,8,21-22H,7,9-10H2,1-2H3
InChIKeyKHDFETWKOTVULN-UHFFFAOYSA-N
XLogP5.61
TPSA172.41 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Related Compounds

4-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
CID 118727572
[1-(3-Fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166336205
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
2-[[1-[[4-[(2-Phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methylidene]butanoic acid
CID 69423226
3-[3-ethoxy-1-[4-(5-methyl-2-phenyl-4-thiazolylmethoxy)benzyl]-1H-pyrazol-4-yl]propionic acid
CID 69427003
Ethyl 4-[3-ethoxycarbonyl-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carboxylate
CID 89746638
[4-[3-(Hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol
CID 89746639
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol?
The IUPAC name of ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol (CID 159133040) is ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol?
The canonical SMILES for ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol is CCOC(=O)C1=C(c2cn(Cc3ccc(OC)cc3)nc2C(=O)OCC)N=C(C)C1.COc1ccc(Cn2cc(-c3nc(C)sc3CO)c(CO)n2)cc1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol?
The InChIKey is KHDFETWKOTVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5.C17H19N3O3S/c1-5-29-21(26)17-11-14(3)23-19(17)18-13-25(24-20(18)22(27)30-6-2)12-15-7-9-16(28-4)10-8-15;1-11-18-17(16(10-22)24-11)14-8-20(19-15(14)9-21)7-12-3-5-13(23-2)6-4-12/h7-10,13H,5-6,11-12H2,1-4H3;3-6,8,21-22H,7,9-10H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol?
ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol has a molecular weight of 756.88 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonyl-2-methyl-3H-pyrrol-5-yl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;[4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 159133040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).