ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide

C22H28N6O4 — CID 143687190

IUPACethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide
SMILESCCOC(=O)CCCNC.O=CNCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
InChIInChI=1S/C15H13N5O2.C7H15NO2/c21-10-17-7-11-3-5-18-14(6-11)20-15(22)13(9-19-20)12-2-1-4-16-8-12;1-3-10-7(9)5-4-6-8-2/h1-6,8-10,19H,7H2,(H,17,21);8H,3-6H2,1-2H3
InChIKeyYTACDXRCNUFIQB-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.42
Rot. Bonds10

About ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide

ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide (PubChem CID 143687190) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide.

Molecular Properties

Compound Nameethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide
PubChem CID143687190
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nameethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide
SMILESCCOC(=O)CCCNC.O=CNCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
InChIInChI=1S/C15H13N5O2.C7H15NO2/c21-10-17-7-11-3-5-18-14(6-11)20-15(22)13(9-19-20)12-2-1-4-16-8-12;1-3-10-7(9)5-4-6-8-2/h1-6,8-10,19H,7H2,(H,17,21);8H,3-6H2,1-2H3
InChIKeyYTACDXRCNUFIQB-UHFFFAOYSA-N
XLogP1.42
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide?
The IUPAC name of ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide (CID 143687190) is ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide.
What is the SMILES notation for ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide?
The canonical SMILES for ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide is CCOC(=O)CCCNC.O=CNCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1.
What is the InChIKey of ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide?
The InChIKey is YTACDXRCNUFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2.C7H15NO2/c21-10-17-7-11-3-5-18-14(6-11)20-15(22)13(9-19-20)12-2-1-4-16-8-12;1-3-10-7(9)5-4-6-8-2/h1-6,8-10,19H,7H2,(H,17,21);8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide?
ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide has a molecular weight of 440.50 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methylamino)butanoate;N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]formamide is sourced from PubChem (CID 143687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).