7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

C20H14F2N4O3 — CID 66498780

IUPAC7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOCc1nn2c(-c3ccc(F)c([N+](=O)[O-])c3)ccnc2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14F2N4O3/c1-29-11-16-19(12-2-5-14(21)6-3-12)20-23-9-8-17(25(20)24-16)13-4-7-15(22)18(10-13)26(27)28/h2-10H,11H2,1H3
InChIKeySJKPMLFHOMEFBS-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.40
Rot. Bonds5

About 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 66498780) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID66498780
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOCc1nn2c(-c3ccc(F)c([N+](=O)[O-])c3)ccnc2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14F2N4O3/c1-29-11-16-19(12-2-5-14(21)6-3-12)20-23-9-8-17(25(20)24-16)13-4-7-15(22)18(10-13)26(27)28/h2-10H,11H2,1H3
InChIKeySJKPMLFHOMEFBS-UHFFFAOYSA-N
XLogP4.40
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(4-chlorophenyl)-2-(methoxymethyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56738017
3-(4-chlorophenyl)-2-ethyl-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 66498123
2-(ethoxymethyl)-7-(4-fluorophenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 141325485
7-(4-fluoro-3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine
CID 66498127
2-ethyl-3-(4-fluorophenyl)-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
CID 56922032
7-ethyl-8-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
CID 17172564
3-(4-chlorophenyl)-2-ethyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 56738010
N-[2-fluoro-5-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-methylacetamide
CID 24805139
3-(4-fluorophenyl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 56920623
3-(4-chlorophenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
CID 66498557
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496804

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine (CID 66498780) is 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine is COCc1nn2c(-c3ccc(F)c([N+](=O)[O-])c3)ccnc2c1-c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is SJKPMLFHOMEFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c1-29-11-16-19(12-2-5-14(21)6-3-12)20-23-9-8-17(25(20)24-16)13-4-7-15(22)18(10-13)26(27)28/h2-10H,11H2,1H3.
What are the key properties of 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine?
7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 396.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66498780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).