5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C9H13ClN2O2 — CID 2546095

IUPAC5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O
InChIInChI=1S/C9H13ClN2O2/c1-5(2)4-12-8(10)7(9(13)14)6(3)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyUIJRPRUMUPALIN-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.20
Rot. Bonds3

About 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid

5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 2546095) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID2546095
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O
InChIInChI=1S/C9H13ClN2O2/c1-5(2)4-12-8(10)7(9(13)14)6(3)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyUIJRPRUMUPALIN-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 3791012
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1133641
1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 52908290
5-chloro-3-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 2757509
5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CID 2773806
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2779652
1-isopropyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 5230054
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 11367149
1-ethyl-5-fluoro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 119053480
5-chloro-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 54595583
5-chloro-3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 62319187
5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 73357662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 2546095) is 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid is Cc1nn(CC(C)C)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is UIJRPRUMUPALIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5(2)4-12-8(10)7(9(13)14)6(3)11-12/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 216.67 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2546095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).