[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C17H22N4O3 — CID 55704701

IUPAC[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C17H22N4O3/c1-4-5-8-18-16(22)11-24-17(23)14-6-7-15(19-10-14)21-13(3)9-12(2)20-21/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,22)
InChIKeyMDHLGDIAXHAOID-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.96
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55704701) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55704701
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C17H22N4O3/c1-4-5-8-18-16(22)11-24-17(23)14-6-7-15(19-10-14)21-13(3)9-12(2)20-21/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,22)
InChIKeyMDHLGDIAXHAOID-UHFFFAOYSA-N
XLogP1.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645010
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644915
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703842
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644929
(2-fluorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644962
[2-(4-benzamidophenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644829
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55705000
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55704701) is [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is CCCCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)nc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is MDHLGDIAXHAOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-5-8-18-16(22)11-24-17(23)14-6-7-15(19-10-14)21-13(3)9-12(2)20-21/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,22).
What are the key properties of [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55704701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).