4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid

C8H13N3O3 — CID 83847906

IUPAC4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCn1[nH]c(C(CCN)C(=O)O)cc1=O
InChIInChI=1S/C8H13N3O3/c1-11-7(12)4-6(10-11)5(2-3-9)8(13)14/h4-5,10H,2-3,9H2,1H3,(H,13,14)
InChIKeyRKIBRVIYOGXGMN-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.77
Rot. Bonds4

About 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid

4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83847906) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
PubChem CID83847906
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCn1[nH]c(C(CCN)C(=O)O)cc1=O
InChIInChI=1S/C8H13N3O3/c1-11-7(12)4-6(10-11)5(2-3-9)8(13)14/h4-5,10H,2-3,9H2,1H3,(H,13,14)
InChIKeyRKIBRVIYOGXGMN-UHFFFAOYSA-N
XLogP-0.77
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid
CID 4962216
2-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 66769139
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 67320132
3-Methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 82406778
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846163
2-Methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83846164
3-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83846165
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
1-(2-methyl-5-oxo-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83846716
1-(2-methyl-3-oxo-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 83846717
2-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846890
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846891

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (CID 83847906) is 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is Cn1[nH]c(C(CCN)C(=O)O)cc1=O.
What is the InChIKey of 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is RKIBRVIYOGXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-11-7(12)4-6(10-11)5(2-3-9)8(13)14/h4-5,10H,2-3,9H2,1H3,(H,13,14).
What are the key properties of 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83847906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).