N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C20H26N4O3 — CID 5308891

IUPACN-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIInChI=1S/C20H26N4O3/c1-4-5-9-23(3)10-8-21-18(25)13-24-19-15-11-14(2)6-7-17(15)27-20(26)16(19)12-22-24/h6-7,11-12H,4-5,8-10,13H2,1-3H3,(H,21,25)
InChIKeyWSBQHMRFAISJPP-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.30
Rot. Bonds8

About N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 5308891) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID5308891
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIInChI=1S/C20H26N4O3/c1-4-5-9-23(3)10-8-21-18(25)13-24-19-15-11-14(2)6-7-17(15)27-20(26)16(19)12-22-24/h6-7,11-12H,4-5,8-10,13H2,1-3H3,(H,21,25)
InChIKeyWSBQHMRFAISJPP-UHFFFAOYSA-N
XLogP2.30
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 5309260
ST51001558
CID 342056
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5309822
1-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 16009565
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
N-naphthalen-2-yl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 89031601
N-(3,4-dichlorophenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1-yl)acetamide
CID 89031602
US10138229, Example 29
CID 89968957
N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657467
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657470

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 5308891) is N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is CCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is WSBQHMRFAISJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-5-9-23(3)10-8-21-18(25)13-24-19-15-11-14(2)6-7-17(15)27-20(26)16(19)12-22-24/h6-7,11-12H,4-5,8-10,13H2,1-3H3,(H,21,25).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 370.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 5308891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).