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

C22H21ClF2N2O3 — CID 45381581

IUPAC3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H21ClF2N2O3/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/h4-5,7-10,13H,6,11H2,1-3H3,(H,28,29)
InChIKeyPKVSAKODFRLDQC-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.26
Rot. Bonds7

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

3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 45381581) has the molecular formula C22H21ClF2N2O3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID45381581
Molecular FormulaC22H21ClF2N2O3
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H21ClF2N2O3/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/h4-5,7-10,13H,6,11H2,1-3H3,(H,28,29)
InChIKeyPKVSAKODFRLDQC-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 45381581) is 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is Cc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is PKVSAKODFRLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O3/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/h4-5,7-10,13H,6,11H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 434.87 g/mol, XLogP of 5.26, 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-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).