7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine

C17H12N4O2 — CID 164575701

IUPAC7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2cnn3c(C4C=CC=C4)ccnc23)cc1
InChIInChI=1S/C17H12N4O2/c22-21(23)14-7-5-12(6-8-14)15-11-19-20-16(9-10-18-17(15)20)13-3-1-2-4-13/h1-11,13H
InChIKeyUBUVQFYFDIJSNY-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.51
Rot. Bonds3

About 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine

7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 164575701) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID164575701
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2cnn3c(C4C=CC=C4)ccnc23)cc1
InChIInChI=1S/C17H12N4O2/c22-21(23)14-7-5-12(6-8-14)15-11-19-20-16(9-10-18-17(15)20)13-3-1-2-4-13/h1-11,13H
InChIKeyUBUVQFYFDIJSNY-UHFFFAOYSA-N
XLogP3.51
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.51
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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Related Compounds

8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789665
cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)
CID 164575700
ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 163637933
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 131865111
7-(4-fluoro-3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine
CID 66498127
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
3-nitro-8-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 23316954
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
CID 130297486
3-(4-chlorophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56921519
2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171905514
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248

Frequently Asked Questions

What is the IUPAC name of 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine (CID 164575701) is 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1ccc(-c2cnn3c(C4C=CC=C4)ccnc23)cc1.
What is the InChIKey of 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UBUVQFYFDIJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c22-21(23)14-7-5-12(6-8-14)15-11-19-20-16(9-10-18-17(15)20)13-3-1-2-4-13/h1-11,13H.
What are the key properties of 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine?
7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 304.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 164575701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).