2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid

C9H14N2O3 — CID 4962216

IUPAC2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCC(C)Cn1[nH]c(CC(=O)O)cc1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)
InChIKeyZUHYFPMWZVPVHD-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.46
Rot. Bonds4

About 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid

2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid (PubChem CID 4962216) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid
PubChem CID4962216
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCC(C)Cn1[nH]c(CC(=O)O)cc1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)
InChIKeyZUHYFPMWZVPVHD-UHFFFAOYSA-N
XLogP0.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 19622647
2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 21501933
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanoic acid
CID 53725033
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 67320132
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetic acid
CID 68413311
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)acetic acid
CID 69644355
methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
CID 90892396
sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
CID 91327758
2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetic acid
CID 151496507
tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170435336
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170618203
methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
CID 176947998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid (CID 4962216) is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid is CC(C)Cn1[nH]c(CC(=O)O)cc1=O.
What is the InChIKey of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The InChIKey is ZUHYFPMWZVPVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 4962216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).