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

C17H10ClFN6O2 — CID 86720047

IUPAC3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl
InChIInChI=1S/C17H10ClFN6O2/c18-15-13(25(26)27)8-21-16(22-15)14-11-5-3-7-20-17(11)24(23-14)9-10-4-1-2-6-12(10)19/h1-8H,9H2
InChIKeyMAUULFSAVDAGHU-UHFFFAOYSA-N
MW384.76 g/mol
LogP3.64
Rot. Bonds4

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

3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 86720047) has the molecular formula C17H10ClFN6O2 and a molecular weight of 384.76 g/mol. Its IUPAC name is 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID86720047
Molecular FormulaC17H10ClFN6O2
Molecular Weight384.76 g/mol
Exact Mass384.05
IUPAC Name3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl
InChIInChI=1S/C17H10ClFN6O2/c18-15-13(25(26)27)8-21-16(22-15)14-11-5-3-7-20-17(11)24(23-14)9-10-4-1-2-6-12(10)19/h1-8H,9H2
InChIKeyMAUULFSAVDAGHU-UHFFFAOYSA-N
XLogP3.64
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.76
LogP ≤ 53.64
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)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (CID 86720047) is 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is O=[N+]([O-])c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl.
What is the InChIKey of 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is MAUULFSAVDAGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN6O2/c18-15-13(25(26)27)8-21-16(22-15)14-11-5-3-7-20-17(11)24(23-14)9-10-4-1-2-6-12(10)19/h1-8H,9H2.
What are the key properties of 3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
3-(4-chloro-5-nitropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 384.76 g/mol, XLogP of 3.64, 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)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 86720047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).