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

C13H12Cl2N2O2 — CID 61266688

IUPAC3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-17-7-10(13(18)19)12(16-17)9-6-8(14)3-4-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyBFFHDZSKKCWKHU-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.97
Rot. Bonds4

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

3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid (PubChem CID 61266688) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
PubChem CID61266688
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-17-7-10(13(18)19)12(16-17)9-6-8(14)3-4-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyBFFHDZSKKCWKHU-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid (CID 61266688) is 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid is CCCn1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid?
The InChIKey is BFFHDZSKKCWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-2-5-17-7-10(13(18)19)12(16-17)9-6-8(14)3-4-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,18,19).
What are the key properties of 3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid?
3-(2,5-dichlorophenyl)-1-propylpyrazole-4-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-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61266688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).