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

C13H10Cl2N2O2 — CID 84761173

IUPAC3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)8-3-4-9(14)10(15)6-8/h2-4,6-7H,1,5H2,(H,18,19)
InChIKeyHBBYNYFZMOOANO-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.74
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 84761173) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID84761173
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)8-3-4-9(14)10(15)6-8/h2-4,6-7H,1,5H2,(H,18,19)
InChIKeyHBBYNYFZMOOANO-UHFFFAOYSA-N
XLogP3.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761196
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-(1-methyl-2-oxo-3H-indol-5-yl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82308194
1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 84761183
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 91871341
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 29091062
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (CID 84761173) is 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is HBBYNYFZMOOANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c1-2-5-17-12(13(18)19)7-11(16-17)8-3-4-9(14)10(15)6-8/h2-4,6-7H,1,5H2,(H,18,19).
What are the key properties of 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 297.14 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).