N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

C24H17N5O2 — CID 118346194

IUPACN-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIInChI=1S/C24H17N5O2/c1-2-22(30)28-18-4-3-5-19(11-18)29-23(31)9-7-16-12-25-21-8-6-15(10-20(21)24(16)29)17-13-26-27-14-17/h2-14H,1H2,(H,26,27)(H,28,30)
InChIKeyCOWVAFPFSREMEQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.05
Rot. Bonds4

About N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 118346194) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
PubChem CID118346194
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC NameN-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIInChI=1S/C24H17N5O2/c1-2-22(30)28-18-4-3-5-19(11-18)29-23(31)9-7-16-12-25-21-8-6-15(10-20(21)24(16)29)17-13-26-27-14-17/h2-14H,1H2,(H,26,27)(H,28,30)
InChIKeyCOWVAFPFSREMEQ-UHFFFAOYSA-N
XLogP4.05
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (CID 118346194) is N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1.
What is the InChIKey of N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is COWVAFPFSREMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c1-2-22(30)28-18-4-3-5-19(11-18)29-23(31)9-7-16-12-25-21-8-6-15(10-20(21)24(16)29)17-13-26-27-14-17/h2-14H,1H2,(H,26,27)(H,28,30).
What are the key properties of N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 407.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118346194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).