2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H11FN6O3 — CID 133350341

IUPAC2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Nc2cnn(-c3ccccc3F)c2)nc2ccccn12
InChIInChI=1S/C17H11FN6O3/c18-12-5-1-2-6-13(12)23-10-11(9-19-23)20-16-15(24(26)27)17(25)22-8-4-3-7-14(22)21-16/h1-10,20H
InChIKeyFZCLCNOWWIXIRA-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.67
Rot. Bonds4

About 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133350341) has the molecular formula C17H11FN6O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133350341
Molecular FormulaC17H11FN6O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Name2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Nc2cnn(-c3ccccc3F)c2)nc2ccccn12
InChIInChI=1S/C17H11FN6O3/c18-12-5-1-2-6-13(12)23-10-11(9-19-23)20-16-15(24(26)27)17(25)22-8-4-3-7-14(22)21-16/h1-10,20H
InChIKeyFZCLCNOWWIXIRA-UHFFFAOYSA-N
XLogP2.67
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133350341) is 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Nc2cnn(-c3ccccc3F)c2)nc2ccccn12.
What is the InChIKey of 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FZCLCNOWWIXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O3/c18-12-5-1-2-6-13(12)23-10-11(9-19-23)20-16-15(24(26)27)17(25)22-8-4-3-7-14(22)21-16/h1-10,20H.
What are the key properties of 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 366.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)pyrazol-4-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133350341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).