4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile

C17H12N4O4 — CID 135923301

IUPAC4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-c2ccnn2-c2ccc(C#N)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N4O4/c1-25-16-9-12(8-15(17(16)22)21(23)24)14-6-7-19-20(14)13-4-2-11(10-18)3-5-13/h2-9,22H,1H3
InChIKeyZOJXVNDWCUNDHE-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.03
Rot. Bonds4

About 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile

4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile (PubChem CID 135923301) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile
PubChem CID135923301
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-c2ccnn2-c2ccc(C#N)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N4O4/c1-25-16-9-12(8-15(17(16)22)21(23)24)14-6-7-19-20(14)13-4-2-11(10-18)3-5-13/h2-9,22H,1H3
InChIKeyZOJXVNDWCUNDHE-UHFFFAOYSA-N
XLogP3.03
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
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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Related Compounds

5-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole
CID 11537133
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(4-aminophenyl)-2-methoxy-6-nitrophenol
CID 116987628
bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
CID 154492617
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
2-methoxy-6-nitro-4-quinoxalin-2-ylphenol
CID 135665324
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
2-[5-(4-chloro-3-methoxyphenyl)pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725495

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile (CID 135923301) is 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile is COc1cc(-c2ccnn2-c2ccc(C#N)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is ZOJXVNDWCUNDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-25-16-9-12(8-15(17(16)22)21(23)24)14-6-7-19-20(14)13-4-2-11(10-18)3-5-13/h2-9,22H,1H3.
What are the key properties of 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile?
4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 336.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135923301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).