5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid

C11H6Cl2N2O3 — CID 21113079

IUPAC5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid
SMILESO=Cc1c(C(=O)O)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-4-8(7)15-10(13)6(5-16)9(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyDQJYZXMOUXPWFN-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.69
Rot. Bonds3

About 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid

5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid (PubChem CID 21113079) has the molecular formula C11H6Cl2N2O3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid
PubChem CID21113079
Molecular FormulaC11H6Cl2N2O3
Molecular Weight285.09 g/mol
Exact Mass283.98
IUPAC Name5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid
SMILESO=Cc1c(C(=O)O)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-4-8(7)15-10(13)6(5-16)9(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyDQJYZXMOUXPWFN-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylic acid
CID 82019064
5-chloro-1-(2-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43381542
5-chloro-1-(2-fluorophenyl)-4-formyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 143816734
1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid
CID 175250676
5-chloro-1-(2-chlorophenyl)-3-propylpyrazole-4-carboxylic acid
CID 43381541
5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid
CID 97057737
5-chloro-1-(2-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 43328214
5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
CID 70682105
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
3,5-dichloro-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 87406531
7-chloro-1-(2-chlorophenyl)-5-oxoisochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 143698354
1-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 23737698

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid?
The IUPAC name of 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid (CID 21113079) is 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid is O=Cc1c(C(=O)O)nn(-c2ccccc2Cl)c1Cl.
What is the InChIKey of 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid?
The InChIKey is DQJYZXMOUXPWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-4-8(7)15-10(13)6(5-16)9(14-15)11(17)18/h1-5H,(H,17,18).
What are the key properties of 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid?
5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid has a molecular weight of 285.09 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-chlorophenyl)-4-formylpyrazole-3-carboxylic acid is sourced from PubChem (CID 21113079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).