1-tert-butyl-5-methylpyrazole-4-carboxylic acid

C9H14N2O2 — CID 22227903

IUPAC1-tert-butyl-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyOTFVOPYELVXHGT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds1

About 1-tert-butyl-5-methylpyrazole-4-carboxylic acid

1-tert-butyl-5-methylpyrazole-4-carboxylic acid (PubChem CID 22227903) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-tert-butyl-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-methylpyrazole-4-carboxylic acid
PubChem CID22227903
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-tert-butyl-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyOTFVOPYELVXHGT-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-methylpyrazole-4-carboxylic acid (CID 22227903) is 1-tert-butyl-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methylpyrazole-4-carboxylic acid?
The InChIKey is OTFVOPYELVXHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13).
What are the key properties of 1-tert-butyl-5-methylpyrazole-4-carboxylic acid?
1-tert-butyl-5-methylpyrazole-4-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 22227903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).