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

C23H19N5O4 — CID 2910634

IUPAC5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccncc2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-20-8-2-17(3-9-20)22-21(15-25-14-16-10-12-24-13-11-16)23(29)27(26-22)18-4-6-19(7-5-18)28(30)31/h2-13,15,26H,14H2,1H3/b25-15+
InChIKeyGZOHOYQWYOFWSH-MFKUBSTISA-N
MW429.44 g/mol
LogP3.76
Rot. Bonds7

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

5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 2910634) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID2910634
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccncc2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-20-8-2-17(3-9-20)22-21(15-25-14-16-10-12-24-13-11-16)23(29)27(26-22)18-4-6-19(7-5-18)28(30)31/h2-13,15,26H,14H2,1H3/b25-15+
InChIKeyGZOHOYQWYOFWSH-MFKUBSTISA-N
XLogP3.76
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.76
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-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 2910634) is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccncc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is GZOHOYQWYOFWSH-MFKUBSTISA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-20-8-2-17(3-9-20)22-21(15-25-14-16-10-12-24-13-11-16)23(29)27(26-22)18-4-6-19(7-5-18)28(30)31/h2-13,15,26H,14H2,1H3/b25-15+.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 429.44 g/mol, XLogP of 3.76, 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-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2910634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).