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

C21H21ClN2O3 — CID 59455534

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid
SMILESCc1cc(COc2ccc(CCCC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3/c1-15-13-19(24(23-15)18-9-7-17(22)8-10-18)14-27-20-11-5-16(6-12-20)3-2-4-21(25)26/h5-13H,2-4,14H2,1H3,(H,25,26)
InChIKeyBKTNDCRKWPODAE-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.82
Rot. Bonds8

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

4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid (PubChem CID 59455534) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid
PubChem CID59455534
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid
SMILESCc1cc(COc2ccc(CCCC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3/c1-15-13-19(24(23-15)18-9-7-17(22)8-10-18)14-27-20-11-5-16(6-12-20)3-2-4-21(25)26/h5-13H,2-4,14H2,1H3,(H,25,26)
InChIKeyBKTNDCRKWPODAE-UHFFFAOYSA-N
XLogP4.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.82
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]butanoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid (CID 59455534) is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid is Cc1cc(COc2ccc(CCCC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid?
The InChIKey is BKTNDCRKWPODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-15-13-19(24(23-15)18-9-7-17(22)8-10-18)14-27-20-11-5-16(6-12-20)3-2-4-21(25)26/h5-13H,2-4,14H2,1H3,(H,25,26).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid has a molecular weight of 384.86 g/mol, XLogP of 4.82, 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]butanoic acid is sourced from PubChem (CID 59455534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).