2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C8H12N2O3 — CID 83856943

IUPAC2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH][nH]c(=O)c1C
InChIInChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4(2)7(11)10-9-6/h5H,3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyLDFVBCSDLYOBBX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.59
Rot. Bonds3

About 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83856943) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83856943
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH][nH]c(=O)c1C
InChIInChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4(2)7(11)10-9-6/h5H,3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyLDFVBCSDLYOBBX-UHFFFAOYSA-N
XLogP0.59
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetic acid
CID 2069027
2-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 66769139
3-Methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 82406778
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
1-(5-Oxo-1,2-dihydropyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 82413450
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)acetic acid
CID 82416213
2-(3-Cyclopropyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
CID 83817103
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846893
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83846900
3-methyl-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847834
3-methyl-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847837
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83856942

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83856943) is 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is CCC(C(=O)O)c1[nH][nH]c(=O)c1C.
What is the InChIKey of 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is LDFVBCSDLYOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4(2)7(11)10-9-6/h5H,3H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).