4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C20H11N5O4 — CID 156767564

IUPAC4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C20H11N5O4/c21-9-12-1-3-13(4-2-12)17-8-19-22-10-14(11-24(19)23-17)20(27)16-7-15(25(28)29)5-6-18(16)26/h1-8,10-11,26H
InChIKeyZJNRLORQFCDJAY-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.11
Rot. Bonds4

About 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 156767564) has the molecular formula C20H11N5O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID156767564
Molecular FormulaC20H11N5O4
Molecular Weight385.34 g/mol
Exact Mass385.08
IUPAC Name4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C20H11N5O4/c21-9-12-1-3-13(4-2-12)17-8-19-22-10-14(11-24(19)23-17)20(27)16-7-15(25(28)29)5-6-18(16)26/h1-8,10-11,26H
InChIKeyZJNRLORQFCDJAY-UHFFFAOYSA-N
XLogP3.11
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
CID 156767545
(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 156767550
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 170943870
(2-hydroxyphenyl)-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 11023968
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
CID 169494161
4-(6-nitroquinolin-2-yl)benzonitrile
CID 164550216
2-(1-methylpyrazol-4-yl)-6-nitropyrazolo[1,5-a]pyrimidine
CID 67053225
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
4-(4-cyanophenyl)-2-hydroxybenzonitrile
CID 53219846
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 156767564) is 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1.
What is the InChIKey of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is ZJNRLORQFCDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5O4/c21-9-12-1-3-13(4-2-12)17-8-19-22-10-14(11-24(19)23-17)20(27)16-7-15(25(28)29)5-6-18(16)26/h1-8,10-11,26H.
What are the key properties of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 385.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 156767564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).