5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

C8H12N2O2 — CID 654171

IUPAC5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOCAWPZXEVMMJMI-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.31
Rot. Bonds3

About 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 654171) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
PubChem CID654171
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOCAWPZXEVMMJMI-UHFFFAOYSA-N
XLogP1.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid (CID 654171) is 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid is CC(C)Cc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is OCAWPZXEVMMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 654171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).