2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid

C22H21ClF2N2O3 — CID 70901275

IUPAC2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(C3CC3CC(=O)O)cc2F)C1
InChIInChI=1S/C22H21ClF2N2O3/c1-12-6-17(27(26-12)16-4-2-15(23)3-5-16)11-30-22-19(24)8-14(9-20(22)25)18-7-13(18)10-21(28)29/h2-5,8-9,13,17-18H,6-7,10-11H2,1H3,(H,28,29)
InChIKeyWJBPJZYOPKWNPA-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.23
Rot. Bonds7

About 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid

2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid (PubChem CID 70901275) has the molecular formula C22H21ClF2N2O3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid
PubChem CID70901275
Molecular FormulaC22H21ClF2N2O3
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(C3CC3CC(=O)O)cc2F)C1
InChIInChI=1S/C22H21ClF2N2O3/c1-12-6-17(27(26-12)16-4-2-15(23)3-5-16)11-30-22-19(24)8-14(9-20(22)25)18-7-13(18)10-21(28)29/h2-5,8-9,13,17-18H,6-7,10-11H2,1H3,(H,28,29)
InChIKeyWJBPJZYOPKWNPA-UHFFFAOYSA-N
XLogP5.23
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-((1-(4-Chlorophenyl)-3-methyl-1h-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)-2-methylpropanoic acid
CID 45275358
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
CID 45380739
(2S)-3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45380941
(2R)-3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381041
2-[[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 45381487
3-[4-[[1-(4-Chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381844
2-(2-(4-((1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)methoxy)-3,5-difluoro-phenyl)cyclopropyl)acetic acid
CID 45382018
ethyl 2-(2-(4-((1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)cyclopropyl)acetate
CID 59455593
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid (CID 70901275) is 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid is CC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(C3CC3CC(=O)O)cc2F)C1.
What is the InChIKey of 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid?
The InChIKey is WJBPJZYOPKWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O3/c1-12-6-17(27(26-12)16-4-2-15(23)3-5-16)11-30-22-19(24)8-14(9-20(22)25)18-7-13(18)10-21(28)29/h2-5,8-9,13,17-18H,6-7,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid?
2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid has a molecular weight of 434.87 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 70901275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).