2-butyl-5-methylpyrazole-3-carboxylic acid

C9H14N2O2 — CID 68714400

IUPAC2-butyl-5-methylpyrazole-3-carboxylic acid
SMILESCCCCn1nc(C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-8(9(12)13)6-7(2)10-11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyDFDBLIVPNNPWRT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.69
Rot. Bonds4

About 2-butyl-5-methylpyrazole-3-carboxylic acid

2-butyl-5-methylpyrazole-3-carboxylic acid (PubChem CID 68714400) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-butyl-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-methylpyrazole-3-carboxylic acid
PubChem CID68714400
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-butyl-5-methylpyrazole-3-carboxylic acid
SMILESCCCCn1nc(C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-8(9(12)13)6-7(2)10-11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyDFDBLIVPNNPWRT-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-butyl-5-methylpyrazole-3-carboxylic acid (CID 68714400) is 2-butyl-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-butyl-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-butyl-5-methylpyrazole-3-carboxylic acid is CCCCn1nc(C)cc1C(=O)O.
What is the InChIKey of 2-butyl-5-methylpyrazole-3-carboxylic acid?
The InChIKey is DFDBLIVPNNPWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11-8(9(12)13)6-7(2)10-11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-butyl-5-methylpyrazole-3-carboxylic acid?
2-butyl-5-methylpyrazole-3-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 68714400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).