2-(2-propan-2-ylpyrazol-3-yl)acetic acid

C8H12N2O2 — CID 50896683

IUPAC2-(2-propan-2-ylpyrazol-3-yl)acetic acid
SMILESCC(C)n1nccc1CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-6(2)10-7(3-4-9-10)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyKERNJHQTKQDPJH-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.09
Rot. Bonds3

About 2-(2-propan-2-ylpyrazol-3-yl)acetic acid

2-(2-propan-2-ylpyrazol-3-yl)acetic acid (PubChem CID 50896683) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(2-propan-2-ylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylpyrazol-3-yl)acetic acid
PubChem CID50896683
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(2-propan-2-ylpyrazol-3-yl)acetic acid
SMILESCC(C)n1nccc1CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-6(2)10-7(3-4-9-10)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyKERNJHQTKQDPJH-UHFFFAOYSA-N
XLogP1.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 21832419
2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid
CID 15321738
2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
methyl 2-(1-methyl-1H-pyrazol-3-yl)acetate
CID 13269736
(1-methyl-1H-pyrazol-3-yl)acetic acid
CID 13374526
3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
2-(1,5-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 23397163
2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetic acid
CID 50896678
2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 50896807
2-(4-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 60136501
1H-Pyrazole-3-acetic acid, 1-(difluoromethyl)-
CID 66509397

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(2-propan-2-ylpyrazol-3-yl)acetic acid (CID 50896683) is 2-(2-propan-2-ylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-propan-2-ylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-propan-2-ylpyrazol-3-yl)acetic acid is CC(C)n1nccc1CC(=O)O.
What is the InChIKey of 2-(2-propan-2-ylpyrazol-3-yl)acetic acid?
The InChIKey is KERNJHQTKQDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)10-7(3-4-9-10)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-propan-2-ylpyrazol-3-yl)acetic acid?
2-(2-propan-2-ylpyrazol-3-yl)acetic acid has a molecular weight of 168.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 50896683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).