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

C13H12Cl2N2O2 — CID 83559430

IUPAC3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7(2)17-12(13(18)19)6-11(16-17)8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,18,19)
InChIKeyZSXWELFUDCDIQI-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.14
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 83559430) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID83559430
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7(2)17-12(13(18)19)6-11(16-17)8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,18,19)
InChIKeyZSXWELFUDCDIQI-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 84761138
3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761173
3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid
CID 155237884
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
phenyl-(3-phenyl-1-propan-2-ylpyrazol-5-yl)methanone
CID 134910036
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 29091062
3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 163625303
[5-(3,4-dichlorophenyl)-1-propan-2-yltriazol-4-yl]methanol
CID 82206876
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215568

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 83559430) is 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is ZSXWELFUDCDIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-7(2)17-12(13(18)19)6-11(16-17)8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 4.14, 3 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-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 83559430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).