8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

C17H13N5O3 — CID 18207600

IUPAC8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(Cn3ncc4ccc([N+](=O)[O-])cc43)nc2c1
InChIInChI=1S/C17H13N5O3/c1-11-4-5-20-16(6-11)19-13(7-17(20)23)10-21-15-8-14(22(24)25)3-2-12(15)9-18-21/h2-9H,10H2,1H3
InChIKeyYOFSKPXNOMZRGV-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.31
Rot. Bonds3

About 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18207600) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID18207600
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(Cn3ncc4ccc([N+](=O)[O-])cc43)nc2c1
InChIInChI=1S/C17H13N5O3/c1-11-4-5-20-16(6-11)19-13(7-17(20)23)10-21-15-8-14(22(24)25)3-2-12(15)9-18-21/h2-9H,10H2,1H3
InChIKeyYOFSKPXNOMZRGV-UHFFFAOYSA-N
XLogP2.31
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 18207600) is 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(Cn3ncc4ccc([N+](=O)[O-])cc43)nc2c1.
What is the InChIKey of 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YOFSKPXNOMZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-11-4-5-20-16(6-11)19-13(7-17(20)23)10-21-15-8-14(22(24)25)3-2-12(15)9-18-21/h2-9H,10H2,1H3.
What are the key properties of 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 335.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(6-nitroindazol-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18207600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).