2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol

C19H14N4O3 — CID 135750247

IUPAC2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol
SMILESCc1ccc(-c2cc3nccc(-c4cc([N+](=O)[O-])ccc4O)n3n2)cc1
InChIInChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)16-11-19-20-9-8-17(22(19)21-16)15-10-14(23(25)26)6-7-18(15)24/h2-11,24H,1H3
InChIKeyWUWAPDLVMSIFFL-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol

2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol (PubChem CID 135750247) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol
PubChem CID135750247
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol
SMILESCc1ccc(-c2cc3nccc(-c4cc([N+](=O)[O-])ccc4O)n3n2)cc1
InChIInChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)16-11-19-20-9-8-17(22(19)21-16)15-10-14(23(25)26)6-7-18(15)24/h2-11,24H,1H3
InChIKeyWUWAPDLVMSIFFL-UHFFFAOYSA-N
XLogP3.99
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol?
The IUPAC name of 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol (CID 135750247) is 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol.
What is the SMILES notation for 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol?
The canonical SMILES for 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol is Cc1ccc(-c2cc3nccc(-c4cc([N+](=O)[O-])ccc4O)n3n2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol?
The InChIKey is WUWAPDLVMSIFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)16-11-19-20-9-8-17(22(19)21-16)15-10-14(23(25)26)6-7-18(15)24/h2-11,24H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol?
2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol has a molecular weight of 346.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol is sourced from PubChem (CID 135750247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).