3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid

C13H12Cl2N2O3 — CID 167825957

IUPAC3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid
SMILESCC(COc1ccc(Cl)c(Cl)c1)(C(=O)O)n1cccn1
InChIInChI=1S/C13H12Cl2N2O3/c1-13(12(18)19,17-6-2-5-16-17)8-20-9-3-4-10(14)11(15)7-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZHPLAJWBVWJCKZ-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.07
Rot. Bonds5

About 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid

3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid (PubChem CID 167825957) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid
PubChem CID167825957
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid
SMILESCC(COc1ccc(Cl)c(Cl)c1)(C(=O)O)n1cccn1
InChIInChI=1S/C13H12Cl2N2O3/c1-13(12(18)19,17-6-2-5-16-17)8-20-9-3-4-10(14)11(15)7-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZHPLAJWBVWJCKZ-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methoxy-2-pyridinyl)-2-methyl-2-pyrazol-1-ylpropanoic acid
CID 139017088
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
CID 79813732
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
2-(3,4-dichlorophenoxy)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55525747
2-(3,4-dichlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624435
1-(2-chloro-4-ethoxyphenyl)pyrazole
CID 91589970
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
1,2-dichloro-4-phenoxybenzene;propanal
CID 174651599
2-(3,4-dichlorophenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)propanamide
CID 55980921
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid?
The IUPAC name of 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid (CID 167825957) is 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid is CC(COc1ccc(Cl)c(Cl)c1)(C(=O)O)n1cccn1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid?
The InChIKey is ZHPLAJWBVWJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-13(12(18)19,17-6-2-5-16-17)8-20-9-3-4-10(14)11(15)7-9/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid?
3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-2-methyl-2-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 167825957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).