5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid

C10H16N2O2 — CID 82377942

IUPAC5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CCC(C)C)c1C(=O)O
InChIInChI=1S/C10H16N2O2/c1-6(2)4-5-8-9(10(13)14)7(3)11-12-8/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQOPAHWFLZPAKGK-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds4

About 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid

5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82377942) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82377942
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CCC(C)C)c1C(=O)O
InChIInChI=1S/C10H16N2O2/c1-6(2)4-5-8-9(10(13)14)7(3)11-12-8/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyQOPAHWFLZPAKGK-UHFFFAOYSA-N
XLogP2.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid (CID 82377942) is 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(CCC(C)C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is QOPAHWFLZPAKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(2)4-5-8-9(10(13)14)7(3)11-12-8/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid?
5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82377942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).