1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H12Cl2N2O2 — CID 2106889

IUPAC1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7-12(13(18)19)8(2)17(16-7)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyBXIGVEDBIXQJOK-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.55
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 2106889) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID2106889
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7-12(13(18)19)8(2)17(16-7)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyBXIGVEDBIXQJOK-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-((2-chlorophenyl)methyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2400451
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113246
1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2393574
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949
5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113290
1-Cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3550569
ethyl 1-(3-chlorobenzyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 684584
1-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1491384
1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 8077410
Cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2126193

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 2106889) is 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is BXIGVEDBIXQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-7-12(13(18)19)8(2)17(16-7)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2106889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).