2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H23ClN2O3 — CID 58071740

IUPAC2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cl)ccc1COc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1
InChIInChI=1S/C22H23ClN2O3/c1-14-10-19(23)7-6-18(14)13-28-20-8-4-17(5-9-20)12-25-16(3)21(11-22(26)27)15(2)24-25/h4-10H,11-13H2,1-3H3,(H,26,27)
InChIKeyWSCIWOZNIZOYDY-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.72
Rot. Bonds7

About 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071740) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071740
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cl)ccc1COc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1
InChIInChI=1S/C22H23ClN2O3/c1-14-10-19(23)7-6-18(14)13-28-20-8-4-17(5-9-20)12-25-16(3)21(11-22(26)27)15(2)24-25/h4-10H,11-13H2,1-3H3,(H,26,27)
InChIKeyWSCIWOZNIZOYDY-UHFFFAOYSA-N
XLogP4.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
methyl (E)-2-[2-[[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930432
1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837
Pyraoxystrobin
CID 45380417
Sodium 1-[1-(5-chloro-2-phenylmethoxyphenyl)ethyl]-5-methylpyrazole-3-carboxylate
CID 44448639
Sodium 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 44454965
2-[1-[[4-[[3-Chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071712
2-[1-[[4-[(3,4-Dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071716
2-[3,5-Dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071751
2-[3,5-Dimethyl-1-[(4-phenylmethoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 58071755

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071740) is 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(Cl)ccc1COc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1.
What is the InChIKey of 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is WSCIWOZNIZOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14-10-19(23)7-6-18(14)13-28-20-8-4-17(5-9-20)12-25-16(3)21(11-22(26)27)15(2)24-25/h4-10H,11-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 398.89 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).