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

C9H14N2O2 — CID 3159609

IUPAC1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyFNZPEHCXMGHUNY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.32
Rot. Bonds3

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

1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid (PubChem CID 3159609) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid
PubChem CID3159609
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyFNZPEHCXMGHUNY-UHFFFAOYSA-N
XLogP1.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid (CID 3159609) is 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(C)n1.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid?
The InChIKey is FNZPEHCXMGHUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid?
1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 3159609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).