5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one

C22H22N4O5 — CID 136904836

IUPAC5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C[C@@H]2CCCO2)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+/t19-/m0/s1
InChIKeyIUNHIZQAGXGXMF-WQZUMXOESA-N
MW422.44 g/mol
LogP3.35
Rot. Bonds7

About 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one

5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one (PubChem CID 136904836) 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-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
PubChem CID136904836
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C[C@@H]2CCCO2)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+/t19-/m0/s1
InChIKeyIUNHIZQAGXGXMF-WQZUMXOESA-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one (CID 136904836) is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C[C@@H]2CCCO2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one?
The InChIKey is IUNHIZQAGXGXMF-WQZUMXOESA-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+/t19-/m0/s1.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one?
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-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-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136904836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).