[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

C11H18N4O3 — CID 66124815

IUPAC[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCNC(=O)CCCOC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C11H18N4O3/c1-7-9(12)10(15(3)14-7)11(17)18-6-4-5-8(16)13-2/h4-6,12H2,1-3H3,(H,13,16)
InChIKeyJSDXTNTYGGGWES-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.01
Rot. Bonds5

About [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66124815) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66124815
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCNC(=O)CCCOC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C11H18N4O3/c1-7-9(12)10(15(3)14-7)11(17)18-6-4-5-8(16)13-2/h4-6,12H2,1-3H3,(H,13,16)
InChIKeyJSDXTNTYGGGWES-UHFFFAOYSA-N
XLogP-0.01
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995
2-pyrrolidin-1-ylethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114015226
4-(4-amino-3,5-dimethylpyrazol-1-yl)-N-methylbutanamide
CID 63892280
2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125010
[2-(methylamino)-2-oxoethyl] 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124701
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125383
2-(2-oxoimidazolidin-1-yl)ethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125006
1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66123847
5-hydroxypentyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117835
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125389
methyl 2-[(4-amino-1,3-dimethylpyrazole-5-carbonyl)amino]acetate
CID 66120847
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125387

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66124815) is [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is CNC(=O)CCCOC(=O)c1c(N)c(C)nn1C.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is JSDXTNTYGGGWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7-9(12)10(15(3)14-7)11(17)18-6-4-5-8(16)13-2/h4-6,12H2,1-3H3,(H,13,16).
What are the key properties of [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
[4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66124815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).