N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide

C25H19N5O2 — CID 129058608

IUPACN-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(N5C=CCN5)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/h1,4-10,12-15,27H,11H2,2H3,(H,28,31)
InChIKeyCIXCKWJUKOPWMW-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.26
Rot. Bonds3

About N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide

N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide (PubChem CID 129058608) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide
PubChem CID129058608
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC NameN-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(N5C=CCN5)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/h1,4-10,12-15,27H,11H2,2H3,(H,28,31)
InChIKeyCIXCKWJUKOPWMW-UHFFFAOYSA-N
XLogP3.26
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide?
The IUPAC name of N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide (CID 129058608) is N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide.
What is the SMILES notation for N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide?
The canonical SMILES for N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide is C#CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(N5C=CCN5)cc4c32)ccc1C.
What is the InChIKey of N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide?
The InChIKey is CIXCKWJUKOPWMW-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/h1,4-10,12-15,27H,11H2,2H3,(H,28,31).
What are the key properties of N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide?
N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide has a molecular weight of 421.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-(1,5-dihydropyrazol-2-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-ynamide is sourced from PubChem (CID 129058608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).