ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate

C29H23ClF3N3O6 — CID 142429144

IUPACethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2c(Cl)c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C29H23ClF3N3O6/c1-3-39-28(38)17-7-10-21(11-8-17)40-15-22-25(30)26(29(31,32)33)34-36(22)20-6-4-5-18(13-20)27(37)35(2)19-9-12-23-24(14-19)42-16-41-23/h4-14H,3,15-16H2,1-2H3
InChIKeyQMMMUQWHGPQKLE-UHFFFAOYSA-N
MW601.97 g/mol
LogP6.31
Rot. Bonds8

About ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate

ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate (PubChem CID 142429144) has the molecular formula C29H23ClF3N3O6 and a molecular weight of 601.97 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
PubChem CID142429144
Molecular FormulaC29H23ClF3N3O6
Molecular Weight601.97 g/mol
Exact Mass601.12
IUPAC Nameethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2c(Cl)c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C29H23ClF3N3O6/c1-3-39-28(38)17-7-10-21(11-8-17)40-15-22-25(30)26(29(31,32)33)34-36(22)20-6-4-5-18(13-20)27(37)35(2)19-9-12-23-24(14-19)42-16-41-23/h4-14H,3,15-16H2,1-2H3
InChIKeyQMMMUQWHGPQKLE-UHFFFAOYSA-N
XLogP6.31
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.97
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503877
ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
4-[[4-chloro-2-[3-[methyl-(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 135330917
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428953
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate
CID 142428924
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid
CID 146503866
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 159367257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate (CID 142429144) is ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCc2c(Cl)c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The InChIKey is QMMMUQWHGPQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O6/c1-3-39-28(38)17-7-10-21(11-8-17)40-15-22-25(30)26(29(31,32)33)34-36(22)20-6-4-5-18(13-20)27(37)35(2)19-9-12-23-24(14-19)42-16-41-23/h4-14H,3,15-16H2,1-2H3.
What are the key properties of ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate has a molecular weight of 601.97 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 142429144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).