3-tert-butyl-1-methylpyrazole-5-carboxylic acid

C9H14N2O2 — CID 720529

IUPAC3-tert-butyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)
InChIKeySFSXXMXHJOSBAZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.42
Rot. Bonds1

About 3-tert-butyl-1-methylpyrazole-5-carboxylic acid

3-tert-butyl-1-methylpyrazole-5-carboxylic acid (PubChem CID 720529) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-methylpyrazole-5-carboxylic acid
PubChem CID720529
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-tert-butyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)
InChIKeySFSXXMXHJOSBAZ-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-methylpyrazole-5-carboxylic acid (CID 720529) is 3-tert-butyl-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-methylpyrazole-5-carboxylic acid?
The InChIKey is SFSXXMXHJOSBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13).
What are the key properties of 3-tert-butyl-1-methylpyrazole-5-carboxylic acid?
3-tert-butyl-1-methylpyrazole-5-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 720529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).