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

C31H28ClF3N2O4 — CID 162164919

IUPAC4-[4-[[1-(4-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(-c2ccc(Cl)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-19-26(18-41-30(2,3)27(38)17-6-20-4-7-22(8-5-20)29(39)40)36-37(25-15-13-24(32)14-16-25)28(19)21-9-11-23(12-10-21)31(33,34)35/h4-5,7-16H,6,17-18H2,1-3H3,(H,39,40)
InChIKeyZMZKWDKFSKOALL-UHFFFAOYSA-N
MW585.02 g/mol
LogP7.72
Rot. Bonds10

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

4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid (PubChem CID 162164919) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
PubChem CID162164919
Molecular FormulaC31H28ClF3N2O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Name4-[4-[[1-(4-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(-c2ccc(Cl)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-19-26(18-41-30(2,3)27(38)17-6-20-4-7-22(8-5-20)29(39)40)36-37(25-15-13-24(32)14-16-25)28(19)21-9-11-23(12-10-21)31(33,34)35/h4-5,7-16H,6,17-18H2,1-3H3,(H,39,40)
InChIKeyZMZKWDKFSKOALL-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-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The IUPAC name of 4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid (CID 162164919) is 4-[4-[[1-(4-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-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The canonical SMILES for 4-[4-[[1-(4-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(-c2ccc(Cl)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
The InChIKey is ZMZKWDKFSKOALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-19-26(18-41-30(2,3)27(38)17-6-20-4-7-22(8-5-20)29(39)40)36-37(25-15-13-24(32)14-16-25)28(19)21-9-11-23(12-10-21)31(33,34)35/h4-5,7-16H,6,17-18H2,1-3H3,(H,39,40).
What are the key properties of 4-[4-[[1-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid?
4-[4-[[1-(4-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-(4-chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid is sourced from PubChem (CID 162164919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).