4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid

C22H23ClN2O3 — CID 45381263

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(COc2ccc(CC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-15(12-22(26)27)11-17-3-9-21(10-4-17)28-14-20-13-16(2)24-25(20)19-7-5-18(23)6-8-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyISNFIEABDTZHNX-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.07
Rot. Bonds8

About 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid

4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid (PubChem CID 45381263) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
PubChem CID45381263
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(COc2ccc(CC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-15(12-22(26)27)11-17-3-9-21(10-4-17)28-14-20-13-16(2)24-25(20)19-7-5-18(23)6-8-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyISNFIEABDTZHNX-UHFFFAOYSA-N
XLogP5.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid (CID 45381263) is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid is Cc1cc(COc2ccc(CC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The InChIKey is ISNFIEABDTZHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-15(12-22(26)27)11-17-3-9-21(10-4-17)28-14-20-13-16(2)24-25(20)19-7-5-18(23)6-8-19/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid has a molecular weight of 398.89 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 45381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).