N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

C25H19N5O2 — CID 102594000

IUPACN-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIInChI=1S/C25H19N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-15H,1H2,2H3,(H,28,31)
InChIKeySVIHDEUPJUWZRH-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.16
Rot. Bonds4

About N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (PubChem CID 102594000) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
PubChem CID102594000
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC NameN-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIInChI=1S/C25H19N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-15H,1H2,2H3,(H,28,31)
InChIKeySVIHDEUPJUWZRH-UHFFFAOYSA-N
XLogP4.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 51351159
2-Methyl-5-(4-{2-[3-(1H-pyrazol-1-yl)phenyl]ethyl}-1-piperazinyl)quinoline
CID 49850772
QL-Xii-03
CID 73776206
Quinolinium, 1-methyl-4-((4-(3-((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)3-oxo-1-propenyl)phenyl)amino)-, dibromide
CID 6446960
1-{3-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 44462687
2-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 165430630
Chmfl-btk-11
CID 126970680
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-(2-phenyl-4-pyridinyl)quinolin-4-amine
CID 164628562
N-(4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)acetamide
CID 9969336
(R)-N-(6-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 10072252
N-[9-(3-Dimethylamino-propylamino)-6-(3-pyrrolidin-1-yl-propionylamino)-acridin-2-yl]-3-pyrrolidin-1-yl-propionamide
CID 10166452
2-(dimethylamino)-N-(4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)acetamide
CID 10179913

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (CID 102594000) is N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C.
What is the InChIKey of N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The InChIKey is SVIHDEUPJUWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-15H,1H2,2H3,(H,28,31).
What are the key properties of N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide has a molecular weight of 421.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 102594000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).