2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone

C17H15N5O3 — CID 160719627

IUPAC2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCc2c(cnc3[nH]ncc23)C1
InChIInChI=1S/C17H15N5O3/c23-16(7-11-2-1-3-13(6-11)22(24)25)21-5-4-14-12(10-21)8-18-17-15(14)9-19-20-17/h1-3,6,8-9H,4-5,7,10H2,(H,18,19,20)
InChIKeyKFTPYSHORWYINP-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.99
Rot. Bonds3

About 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone

2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone (PubChem CID 160719627) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
PubChem CID160719627
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCc2c(cnc3[nH]ncc23)C1
InChIInChI=1S/C17H15N5O3/c23-16(7-11-2-1-3-13(6-11)22(24)25)21-5-4-14-12(10-21)8-18-17-15(14)9-19-20-17/h1-3,6,8-9H,4-5,7,10H2,(H,18,19,20)
InChIKeyKFTPYSHORWYINP-UHFFFAOYSA-N
XLogP1.99
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)methanone
CID 46836770
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
(2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 46836698
5-hydroxy-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)pentan-1-one
CID 91366579
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
N-[3-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490412
N-[3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490660
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
sodium 2-(3-nitrophenyl)acetate
CID 20571503
3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone?
The IUPAC name of 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone (CID 160719627) is 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone.
What is the SMILES notation for 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone?
The canonical SMILES for 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone is O=C(Cc1cccc([N+](=O)[O-])c1)N1CCc2c(cnc3[nH]ncc23)C1.
What is the InChIKey of 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone?
The InChIKey is KFTPYSHORWYINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c23-16(7-11-2-1-3-13(6-11)22(24)25)21-5-4-14-12(10-21)8-18-17-15(14)9-19-20-17/h1-3,6,8-9H,4-5,7,10H2,(H,18,19,20).
What are the key properties of 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone?
2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone has a molecular weight of 337.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone is sourced from PubChem (CID 160719627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).