4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid

C31H28ClF3N2O4 — CID 161088600

IUPAC4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
SMILESCc1c(COC(C)(C)C(=O)CCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-19-25(18-41-30(2,3)27(38)17-10-20-8-11-22(12-9-20)29(39)40)36-37(26-7-5-4-6-24(26)32)28(19)21-13-15-23(16-14-21)31(33,34)35/h4-9,11-16H,10,17-18H2,1-3H3,(H,39,40)
InChIKeyUGWCEVADEFYYTL-UHFFFAOYSA-N
MW585.02 g/mol
LogP7.72
Rot. Bonds10

About 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid

4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid (PubChem CID 161088600) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
PubChem CID161088600
Molecular FormulaC31H28ClF3N2O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Name4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
SMILESCc1c(COC(C)(C)C(=O)CCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-19-25(18-41-30(2,3)27(38)17-10-20-8-11-22(12-9-20)29(39)40)36-37(26-7-5-4-6-24(26)32)28(19)21-13-15-23(16-14-21)31(33,34)35/h4-9,11-16H,10,17-18H2,1-3H3,(H,39,40)
InChIKeyUGWCEVADEFYYTL-UHFFFAOYSA-N
XLogP7.72
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The IUPAC name of 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid (CID 161088600) is 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid.
What is the SMILES notation for 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The canonical SMILES for 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid is Cc1c(COC(C)(C)C(=O)CCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The InChIKey is UGWCEVADEFYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-19-25(18-41-30(2,3)27(38)17-10-20-8-11-22(12-9-20)29(39)40)36-37(26-7-5-4-6-24(26)32)28(19)21-13-15-23(16-14-21)31(33,34)35/h4-9,11-16H,10,17-18H2,1-3H3,(H,39,40).
What are the key properties of 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid has a molecular weight of 585.02 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid is sourced from PubChem (CID 161088600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).