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

C12H9Cl3N2O2 — CID 2113246

IUPAC5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,18,19)
InChIKeyBELUEBJZBIVMOB-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.90
Rot. Bonds3

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

5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 2113246) has the molecular formula C12H9Cl3N2O2 and a molecular weight of 319.58 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID2113246
Molecular FormulaC12H9Cl3N2O2
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Name5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,18,19)
InChIKeyBELUEBJZBIVMOB-UHFFFAOYSA-N
XLogP3.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (CID 2113246) is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is BELUEBJZBIVMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 319.58 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2113246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).