1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid

C8H8Cl2N2O2 — CID 79173875

IUPAC1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CC(Cl)=CCl
InChIInChI=1S/C8H8Cl2N2O2/c1-5-7(8(13)14)3-11-12(5)4-6(10)2-9/h2-3H,4H2,1H3,(H,13,14)
InChIKeyJLIONNXPEXTWPI-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.21
Rot. Bonds3

About 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid

1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 79173875) has the molecular formula C8H8Cl2N2O2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID79173875
Molecular FormulaC8H8Cl2N2O2
Molecular Weight235.07 g/mol
Exact Mass234.00
IUPAC Name1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CC(Cl)=CCl
InChIInChI=1S/C8H8Cl2N2O2/c1-5-7(8(13)14)3-11-12(5)4-6(10)2-9/h2-3H,4H2,1H3,(H,13,14)
InChIKeyJLIONNXPEXTWPI-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2775665
3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-tert-Butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482039
1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
CID 2807771
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
3-(4-Formyl-5-methyl-pyrazol-1-yl)-propionic acid
CID 719078
1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 52908290
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid (CID 79173875) is 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1CC(Cl)=CCl.
What is the InChIKey of 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is JLIONNXPEXTWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2/c1-5-7(8(13)14)3-11-12(5)4-6(10)2-9/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid?
1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 235.07 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 79173875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).