3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

C9H14N4O3 — CID 64895759

IUPAC3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)C(N)CC(=O)O)cn1
InChIInChI=1S/C9H14N4O3/c1-13-5-6(4-12-13)3-11-9(16)7(10)2-8(14)15/h4-5,7H,2-3,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyOJLYJHBJFFXMCB-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.16
Rot. Bonds5

About 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 64895759) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID64895759
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)C(N)CC(=O)O)cn1
InChIInChI=1S/C9H14N4O3/c1-13-5-6(4-12-13)3-11-9(16)7(10)2-8(14)15/h4-5,7H,2-3,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyOJLYJHBJFFXMCB-UHFFFAOYSA-N
XLogP-1.16
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403
[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
CID 170170313
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 82848999
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119956973
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (CID 64895759) is 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is Cn1cc(CNC(=O)C(N)CC(=O)O)cn1.
What is the InChIKey of 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is OJLYJHBJFFXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13-5-6(4-12-13)3-11-9(16)7(10)2-8(14)15/h4-5,7H,2-3,10H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 226.24 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).