3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine

C12H7FN4O2 — CID 165452411

IUPAC3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cc(F)ccc1-c1cnn2cccnc12
InChIInChI=1S/C12H7FN4O2/c13-8-2-3-9(11(6-8)17(18)19)10-7-15-16-5-1-4-14-12(10)16/h1-7H
InChIKeyORFUQMQCMPNWCB-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine

3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 165452411) has the molecular formula C12H7FN4O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID165452411
Molecular FormulaC12H7FN4O2
Molecular Weight258.21 g/mol
Exact Mass258.06
IUPAC Name3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cc(F)ccc1-c1cnn2cccnc12
InChIInChI=1S/C12H7FN4O2/c13-8-2-3-9(11(6-8)17(18)19)10-7-15-16-5-1-4-14-12(10)16/h1-7H
InChIKeyORFUQMQCMPNWCB-UHFFFAOYSA-N
XLogP2.44
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine (CID 165452411) is 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cc(F)ccc1-c1cnn2cccnc12.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ORFUQMQCMPNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O2/c13-8-2-3-9(11(6-8)17(18)19)10-7-15-16-5-1-4-14-12(10)16/h1-7H.
What are the key properties of 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 258.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165452411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).