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

C21H21ClF2N2O3 — CID 70901195

IUPAC3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2cccc(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,27,28)
InChIKeyMVVBZCNRZPEYAL-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.91
Rot. Bonds7

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

3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901195) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901195
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2cccc(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,27,28)
InChIKeyMVVBZCNRZPEYAL-UHFFFAOYSA-N
XLogP4.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-2-[4-[1-(5-chloro-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151297
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-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid
CID 70901157
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-(3-Chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901168
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901195) is 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC1=NN(c2cccc(Cl)c2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is MVVBZCNRZPEYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(3-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 422.86 g/mol, XLogP of 4.91, 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-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).