3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid

C8H12N2O2 — CID 14277911

IUPAC3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)C)cc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12)
InChIKeyJOTOIXQDQQRWDI-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.47
Rot. Bonds2

About 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid

3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 14277911) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID14277911
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)C)cc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12)
InChIKeyJOTOIXQDQQRWDI-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid (CID 14277911) is 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid is Cc1nn(C(C)C)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is JOTOIXQDQQRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12).
What are the key properties of 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid?
3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 14277911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).