2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid

C22H20F2N2O5 — CID 46701134

IUPAC2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=O)OCc2cnn(Cc3ccc(F)c(F)c3)c2)cc1)C(=O)O
InChIInChI=1S/C22H20F2N2O5/c1-22(2,21(28)29)31-17-6-4-16(5-7-17)20(27)30-13-15-10-25-26(12-15)11-14-3-8-18(23)19(24)9-14/h3-10,12H,11,13H2,1-2H3,(H,28,29)
InChIKeyXQBVPRGMPRQYGU-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid

2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid (PubChem CID 46701134) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
PubChem CID46701134
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(=O)OCc2cnn(Cc3ccc(F)c(F)c3)c2)cc1)C(=O)O
InChIInChI=1S/C22H20F2N2O5/c1-22(2,21(28)29)31-17-6-4-16(5-7-17)20(27)30-13-15-10-25-26(12-15)11-14-3-8-18(23)19(24)9-14/h3-10,12H,11,13H2,1-2H3,(H,28,29)
InChIKeyXQBVPRGMPRQYGU-UHFFFAOYSA-N
XLogP3.81
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
CID 67547108
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
CID 87531790
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid
CID 67548821
2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine
CID 162788173
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid
CID 67548715
3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
CID 151926408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid (CID 46701134) is 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C(=O)OCc2cnn(Cc3ccc(F)c(F)c3)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XQBVPRGMPRQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-22(2,21(28)29)31-17-6-4-16(5-7-17)20(27)30-13-15-10-25-26(12-15)11-14-3-8-18(23)19(24)9-14/h3-10,12H,11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 430.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 46701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).