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

C13H12Cl2N2O2 — CID 107306870

IUPAC1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(Cl)c2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7-11(13(18)19)8(2)17(16-7)6-9-4-3-5-10(14)12(9)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyAVBYKOCQAKHNFS-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.55
Rot. Bonds3

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

1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 107306870) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID107306870
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(Cl)c2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7-11(13(18)19)8(2)17(16-7)6-9-4-3-5-10(14)12(9)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyAVBYKOCQAKHNFS-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

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
1-[1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 107309902
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793014
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 107306870) is 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2cccc(Cl)c2Cl)c(C)c1C(=O)O.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is AVBYKOCQAKHNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-7-11(13(18)19)8(2)17(16-7)6-9-4-3-5-10(14)12(9)15/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(2,3-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-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107306870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).