ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate

C12H19N3O3 — CID 61039145

IUPACethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C12H19N3O3/c1-4-18-11(16)6-5-7-13-12(17)10-8-9(2)14-15(10)3/h8H,4-7H2,1-3H3,(H,13,17)
InChIKeyQKOXPAAKCHAARX-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds6

About ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate

ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate (PubChem CID 61039145) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
PubChem CID61039145
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C12H19N3O3/c1-4-18-11(16)6-5-7-13-12(17)10-8-9(2)14-15(10)3/h8H,4-7H2,1-3H3,(H,13,17)
InChIKeyQKOXPAAKCHAARX-UHFFFAOYSA-N
XLogP0.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate 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

ethyl 3-(2,5-dimethylpyrazol-3-yl)-3-oxopropanoate
CID 6422536
ethyl 1-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylate
CID 91945943
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
N-[2-(2-chloroethoxy)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114297735
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
N-(5-amino-2,2-dimethylpentyl)-2,5-dimethylpyrazole-3-carboxamide
CID 114148938
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
CID 65100634
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
2,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]pyrazole-3-carboxamide
CID 97465255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate (CID 61039145) is ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(C)nn1C.
What is the InChIKey of ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate?
The InChIKey is QKOXPAAKCHAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-11(16)6-5-7-13-12(17)10-8-9(2)14-15(10)3/h8H,4-7H2,1-3H3,(H,13,17).
What are the key properties of ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate?
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate has a molecular weight of 253.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 61039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).