3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C22H23ClF2N2O3 — CID 70901168

IUPAC3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23ClF2N2O3/c1-12-4-5-16(10-18(12)23)27-17(7-14(3)26-27)11-30-21-19(24)8-15(9-20(21)25)6-13(2)22(28)29/h4-5,8-10,13,17H,6-7,11H2,1-3H3,(H,28,29)
InChIKeyOMFUODBCQOSTTJ-UHFFFAOYSA-N
MW436.89 g/mol
LogP5.22
Rot. Bonds7

About 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901168) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901168
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C)c(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23ClF2N2O3/c1-12-4-5-16(10-18(12)23)27-17(7-14(3)26-27)11-30-21-19(24)8-15(9-20(21)25)6-13(2)22(28)29/h4-5,8-10,13,17H,6-7,11H2,1-3H3,(H,28,29)
InChIKeyOMFUODBCQOSTTJ-UHFFFAOYSA-N
XLogP5.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(3-Chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381581
3-[4-[[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 59455561
3-[3,5-Difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 70901158
3-[3,5-Difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 70901159
3-[4-[[2-(4-Butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901165
3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901166
3-[4-[[2-(4-Ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901167
3-[4-[[2-(4-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 70901169
3-[4-[[2-(4-Chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901170
3-[4-[[2-(4-Carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901191
3-[3,5-Difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 70901193
(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901194

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901168) is 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC1=NN(c2ccc(C)c(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is OMFUODBCQOSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-12-4-5-16(10-18(12)23)27-17(7-14(3)26-27)11-30-21-19(24)8-15(9-20(21)25)6-13(2)22(28)29/h4-5,8-10,13,17H,6-7,11H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 436.89 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).