2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane

C29H30ClF3N2O2 — CID 144629650

IUPAC2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane
SMILESCC.Cc1ccc(Cl)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)cc2C)c1
InChIInChI=1S/C27H24ClF3N2O2.C2H6/c1-16-3-10-24(28)23(11-16)22-9-6-19(12-17(22)2)13-18-4-7-20(8-5-18)33-21(15-26(34)35)14-25(32-33)27(29,30)31;1-2/h3-12,21H,13-15H2,1-2H3,(H,34,35);1-2H3
InChIKeyCJUIMGSFWKBIKZ-UHFFFAOYSA-N
MW531.02 g/mol
LogP8.21
Rot. Bonds6

About 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane

2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane (PubChem CID 144629650) has the molecular formula C29H30ClF3N2O2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane
PubChem CID144629650
Molecular FormulaC29H30ClF3N2O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane
SMILESCC.Cc1ccc(Cl)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)cc2C)c1
InChIInChI=1S/C27H24ClF3N2O2.C2H6/c1-16-3-10-24(28)23(11-16)22-9-6-19(12-17(22)2)13-18-4-7-20(8-5-18)33-21(15-26(34)35)14-25(32-33)27(29,30)31;1-2/h3-12,21H,13-15H2,1-2H3,(H,34,35);1-2H3
InChIKeyCJUIMGSFWKBIKZ-UHFFFAOYSA-N
XLogP8.21
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane?
The IUPAC name of 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane (CID 144629650) is 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane.
What is the SMILES notation for 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane?
The canonical SMILES for 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane is CC.Cc1ccc(Cl)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)cc2C)c1.
What is the InChIKey of 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane?
The InChIKey is CJUIMGSFWKBIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O2.C2H6/c1-16-3-10-24(28)23(11-16)22-9-6-19(12-17(22)2)13-18-4-7-20(8-5-18)33-21(15-26(34)35)14-25(32-33)27(29,30)31;1-2/h3-12,21H,13-15H2,1-2H3,(H,34,35);1-2H3.
What are the key properties of 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane?
2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane has a molecular weight of 531.02 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(2-chloro-5-methylphenyl)-3-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid;ethane is sourced from PubChem (CID 144629650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).