4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol

C16H13N3O3 — CID 3126073

IUPAC4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESCc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C16H13N3O3/c1-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)
InChIKeyAWWJDMCIECLYAS-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.67
Rot. Bonds3

About 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol

4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (PubChem CID 3126073) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
PubChem CID3126073
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESCc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C16H13N3O3/c1-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)
InChIKeyAWWJDMCIECLYAS-UHFFFAOYSA-N
XLogP3.67
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 781239
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CID 759784
2-[5-(4-tert-Butyl-phenyl)-1H-pyrazol-3-yl]-phenol
CID 775984
5-Methyl-2-(5-p-tolyl-1H-pyrazol-3-yl)-phenol
CID 775990
2-[5-(4-Fluoro-phenyl)-1H-pyrazol-3-yl]-5-methyl-phenol
CID 781217
2-(5-phenyl-1H-pyrazol-3-yl)phenol
CID 781202
2-[5-(4-Methoxy-phenyl)-1H-pyrazol-3-yl]-phenol
CID 3750129
4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 690720
2-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]phenol
CID 644655
2-[5-(2-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 775981
4-methyl-2-[5-(2-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 775994

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (CID 3126073) is 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is Cc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1.
What is the InChIKey of 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is AWWJDMCIECLYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 295.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 3126073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).