4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

C18H16N4O4 — CID 170398315

IUPAC4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1/C=N/c1cc(C)ccc1O
InChIInChI=1S/C18H16N4O4/c1-11-3-8-17(23)16(9-11)19-10-15-12(2)20-21(18(15)24)13-4-6-14(7-5-13)22(25)26/h3-10,15,23H,1-2H3/b19-10+
InChIKeyGZURXBSVCHALAH-VXLYETTFSA-N
MW352.35 g/mol
LogP3.35
Rot. Bonds4

About 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 170398315) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID170398315
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1/C=N/c1cc(C)ccc1O
InChIInChI=1S/C18H16N4O4/c1-11-3-8-17(23)16(9-11)19-10-15-12(2)20-21(18(15)24)13-4-6-14(7-5-13)22(25)26/h3-10,15,23H,1-2H3/b19-10+
InChIKeyGZURXBSVCHALAH-VXLYETTFSA-N
XLogP3.35
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 170398315) is 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1/C=N/c1cc(C)ccc1O.
What is the InChIKey of 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is GZURXBSVCHALAH-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-3-8-17(23)16(9-11)19-10-15-12(2)20-21(18(15)24)13-4-6-14(7-5-13)22(25)26/h3-10,15,23H,1-2H3/b19-10+.
What are the key properties of 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 352.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 170398315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).