3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid

C22H21ClF2N2O3 — CID 45380939

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClF2N2O3/c1-13-8-17(27(26-13)16-6-4-15(23)5-7-16)12-30-20-18(24)9-14(10-19(20)25)11-22(2,3)21(28)29/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyNTEBGZLAGWLLFU-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.34
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid (PubChem CID 45380939) has the molecular formula C22H21ClF2N2O3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
PubChem CID45380939
Molecular FormulaC22H21ClF2N2O3
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClF2N2O3/c1-13-8-17(27(26-13)16-6-4-15(23)5-7-16)12-30-20-18(24)9-14(10-19(20)25)11-22(2,3)21(28)29/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyNTEBGZLAGWLLFU-UHFFFAOYSA-N
XLogP5.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
3-[5-(3,5-Dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 164621267
US10202350, Example 59
CID 124124529
7-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
CID 71567248
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic Acid
CID 188850
(5Z)-3-[[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]-5-[tri(propan-2-yl)silylmethylidene]furan-2-one
CID 164674089
US9518000, Example 1
CID 86300937
US9938222, Example 82
CID 118947415
Methyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1h-pyrazol-3-yl]propionate
CID 14497605
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid (CID 45380939) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid is Cc1cc(COc2c(F)cc(CC(C)(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NTEBGZLAGWLLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O3/c1-13-8-17(27(26-13)16-6-4-15(23)5-7-16)12-30-20-18(24)9-14(10-19(20)25)11-22(2,3)21(28)29/h4-10H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid has a molecular weight of 434.87 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 45380939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).