1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

C12H8Cl2N2O4 — CID 1249318

IUPAC1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyFIUGGBBCGGFVRL-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.63
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 1249318) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
PubChem CID1249318
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyFIUGGBBCGGFVRL-UHFFFAOYSA-N
XLogP2.63
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Lonidamine
CID 39562
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113246
ethyl 3-{[(2,4-dichlorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylate
CID 998875
1-[(2,4-Dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazole-5-carboxylic acid
CID 2735666
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
5-(2-Chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 1474570
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid
CID 44311410
1-Benzyl-5-(2'',4''-dichloro-biphenyl-4-yl)-1H-pyrazole-3-carboxylic acid
CID 44311425
1-Carboxymethyl-5-(2'',4''-dichloro-biphenyl-4-yl)-1H-pyrazole-3-carboxylic acid
CID 44311466
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 44311478
2-benzyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid
CID 58981242

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (CID 1249318) is 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is FIUGGBBCGGFVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 315.11 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 1249318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).