3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

C17H9ClF2N6O2 — CID 87074596

IUPAC3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1Cl
InChIInChI=1S/C17H9ClF2N6O2/c18-15-13(26(27)28)7-21-16(23-15)14-11-5-10(19)6-22-17(11)25(24-14)8-9-3-1-2-4-12(9)20/h1-7H,8H2
InChIKeyNZEGZBALHZPRKY-UHFFFAOYSA-N
MW402.75 g/mol
LogP3.78
Rot. Bonds4

About 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 87074596) has the molecular formula C17H9ClF2N6O2 and a molecular weight of 402.75 g/mol. Its IUPAC name is 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID87074596
Molecular FormulaC17H9ClF2N6O2
Molecular Weight402.75 g/mol
Exact Mass402.04
IUPAC Name3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1Cl
InChIInChI=1S/C17H9ClF2N6O2/c18-15-13(26(27)28)7-21-16(23-15)14-11-5-10(19)6-22-17(11)25(24-14)8-9-3-1-2-4-12(9)20/h1-7H,8H2
InChIKeyNZEGZBALHZPRKY-UHFFFAOYSA-N
XLogP3.78
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 53.78
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 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (CID 87074596) is 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is O=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1Cl.
What is the InChIKey of 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is NZEGZBALHZPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N6O2/c18-15-13(26(27)28)7-21-16(23-15)14-11-5-10(19)6-22-17(11)25(24-14)8-9-3-1-2-4-12(9)20/h1-7H,8H2.
What are the key properties of 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 402.75 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-nitropyrimidin-2-yl)-5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 87074596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).