2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid

C22H23ClN2O4 — CID 134587099

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
SMILESCCC(OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C22H23ClN2O4/c1-3-21(22(26)27)29-14-17-12-20(15-8-6-9-18(11-15)28-2)25(24-17)13-16-7-4-5-10-19(16)23/h4-12,21H,3,13-14H2,1-2H3,(H,26,27)
InChIKeyYKNHVSZOKRRXNB-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.64
Rot. Bonds9

About 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid (PubChem CID 134587099) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
PubChem CID134587099
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
SMILESCCC(OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C22H23ClN2O4/c1-3-21(22(26)27)29-14-17-12-20(15-8-6-9-18(11-15)28-2)25(24-17)13-16-7-4-5-10-19(16)23/h4-12,21H,3,13-14H2,1-2H3,(H,26,27)
InChIKeyYKNHVSZOKRRXNB-UHFFFAOYSA-N
XLogP4.64
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
CID 134587065
(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
CID 134587020
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
(2R)-N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenoxy)butanamide
CID 94019358
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136746
N-[(2-chlorophenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885281
methyl 1-[(2-cyclopropyloxyphenyl)methyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
CID 134587090
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
(2R)-N-(2,6-dichlorophenyl)-2-(3-methoxyphenoxy)butanamide
CID 28577552
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509760
2-phenylmethoxybutanoic acid
CID 11816388

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid (CID 134587099) is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid is CCC(OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid?
The InChIKey is YKNHVSZOKRRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-21(22(26)27)29-14-17-12-20(15-8-6-9-18(11-15)28-2)25(24-17)13-16-7-4-5-10-19(16)23/h4-12,21H,3,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid?
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid has a molecular weight of 414.89 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid is sourced from PubChem (CID 134587099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).