5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one

C22H22N4O5 — CID 2909836

IUPAC5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/CC2CCCO2)cc1
InChIInChI=1S/C22H22N4O5/c1-30-18-10-4-15(5-11-18)21-20(14-23-13-19-3-2-12-31-19)22(27)25(24-21)16-6-8-17(9-7-16)26(28)29/h4-11,14,19,24H,2-3,12-13H2,1H3/b23-14+
InChIKeyIUNHIZQAGXGXMF-OEAKJJBVSA-N
MW422.44 g/mol
LogP3.35
Rot. Bonds7

About 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one

5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 2909836) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID2909836
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/CC2CCCO2)cc1
InChIInChI=1S/C22H22N4O5/c1-30-18-10-4-15(5-11-18)21-20(14-23-13-19-3-2-12-31-19)22(27)25(24-21)16-6-8-17(9-7-16)26(28)29/h4-11,14,19,24H,2-3,12-13H2,1H3/b23-14+
InChIKeyIUNHIZQAGXGXMF-OEAKJJBVSA-N
XLogP3.35
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2909760
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
CID 671451
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 2909836) is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/CC2CCCO2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is IUNHIZQAGXGXMF-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-30-18-10-4-15(5-11-18)21-20(14-23-13-19-3-2-12-31-19)22(27)25(24-21)16-6-8-17(9-7-16)26(28)29/h4-11,14,19,24H,2-3,12-13H2,1H3/b23-14+.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 422.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2909836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).