5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C12H10Cl2N2O3 — CID 61000631

IUPAC5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H10Cl2N2O3/c1-6-10(12(17)18)11(16(2)15-6)19-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,17,18)
InChIKeyLKDYZHBDQJVHEO-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.53
Rot. Bonds3

About 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 61000631) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID61000631
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H10Cl2N2O3/c1-6-10(12(17)18)11(16(2)15-6)19-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,17,18)
InChIKeyLKDYZHBDQJVHEO-UHFFFAOYSA-N
XLogP3.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
1,3-dimethyl-5-quinolin-7-yloxypyrazole-4-carboxylic acid
CID 107314073
[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 54898382
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
CID 11028273
CID 11028273
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952454
5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 160509617
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 61000631) is 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LKDYZHBDQJVHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-6-10(12(17)18)11(16(2)15-6)19-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 301.13 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61000631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).