3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid

C13H12Cl2N2O2 — CID 84761141

IUPAC3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)9-4-3-8(14)6-10(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyCBGWNMOVQWZISL-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.97
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid

3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid (PubChem CID 84761141) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
PubChem CID84761141
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)9-4-3-8(14)6-10(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyCBGWNMOVQWZISL-UHFFFAOYSA-N
XLogP3.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-1-ethylpyrazole-5-carboxylic acid
CID 67143292
1-propyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-5-carboxylic acid
CID 82307645
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
[3-(2,4-dichlorophenyl)-1-ethylpyrazol-5-yl]methanamine
CID 84761580
[3-(2-fluoro-4-methoxyphenyl)-1-propylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42879249
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
2-propylpyrazole-3-carboxylic acid
CID 7017775
3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266688

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid (CID 84761141) is 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid is CCCn1nc(-c2ccc(Cl)cc2Cl)cc1C(=O)O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid?
The InChIKey is CBGWNMOVQWZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)9-4-3-8(14)6-10(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19).
What are the key properties of 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid?
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).