ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C32H34FN3O3S — CID 145116472

IUPACethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(OC4CCCC4)c3)c(Cc3ccc(C)c(F)c3)c2CC2CC2)n1
InChIInChI=1S/C32H34FN3O3S/c1-3-38-31(37)28-19-40-32(34-28)36-29(17-21-13-14-21)26(15-22-12-11-20(2)27(33)16-22)30(35-36)23-7-6-10-25(18-23)39-24-8-4-5-9-24/h6-7,10-12,16,18-19,21,24H,3-5,8-9,13-15,17H2,1-2H3
InChIKeyCIWUGTGKQISNTD-UHFFFAOYSA-N
MW559.71 g/mol
LogP7.48
Rot. Bonds10

About ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 145116472) has the molecular formula C32H34FN3O3S and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID145116472
Molecular FormulaC32H34FN3O3S
Molecular Weight559.71 g/mol
Exact Mass559.23
IUPAC Nameethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(OC4CCCC4)c3)c(Cc3ccc(C)c(F)c3)c2CC2CC2)n1
InChIInChI=1S/C32H34FN3O3S/c1-3-38-31(37)28-19-40-32(34-28)36-29(17-21-13-14-21)26(15-22-12-11-20(2)27(33)16-22)30(35-36)23-7-6-10-25(18-23)39-24-8-4-5-9-24/h6-7,10-12,16,18-19,21,24H,3-5,8-9,13-15,17H2,1-2H3
InChIKeyCIWUGTGKQISNTD-UHFFFAOYSA-N
XLogP7.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461669
4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
CID 139319059
CID 162317102
CID 162317102
ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 156568250
ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 156568326
CID 162309654
CID 162309654
2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145434344
2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145434298
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)cyclopropyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139473040
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457783
ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 121461634
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 145116472) is ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3cccc(OC4CCCC4)c3)c(Cc3ccc(C)c(F)c3)c2CC2CC2)n1.
What is the InChIKey of ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CIWUGTGKQISNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O3S/c1-3-38-31(37)28-19-40-32(34-28)36-29(17-21-13-14-21)26(15-22-12-11-20(2)27(33)16-22)30(35-36)23-7-6-10-25(18-23)39-24-8-4-5-9-24/h6-7,10-12,16,18-19,21,24H,3-5,8-9,13-15,17H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).