1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide

C22H17N3O — CID 139051830

IUPAC1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide
SMILES[O-]/[N+](=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3O/c26-25(21-14-8-3-9-15-21)17-19-16-24(20-12-6-2-7-13-20)23-22(19)18-10-4-1-5-11-18/h1-17H/b25-17-
InChIKeyHGTOWVRJDVRXDH-UQQQWYQISA-N
MW339.40 g/mol
LogP4.80
Rot. Bonds4

About 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide

1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide (PubChem CID 139051830) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide
PubChem CID139051830
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide
SMILES[O-]/[N+](=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3O/c26-25(21-14-8-3-9-15-21)17-19-16-24(20-12-6-2-7-13-20)23-22(19)18-10-4-1-5-11-18/h1-17H/b25-17-
InChIKeyHGTOWVRJDVRXDH-UQQQWYQISA-N
XLogP4.80
TPSA43.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,4-triphenylpyrazole
CID 555882
3-(1,3-diphenylpyrazol-4-yl)prop-2-enal
CID 169460172
4-(3-chloroprop-1-enyl)-1,3-diphenylpyrazole
CID 169478562
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 4605585
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
2-[(1,3-diphenylpyrazol-4-yl)methylideneamino]guanidine
CID 2346353
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide (CID 139051830) is 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide is [O-]/[N+](=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide?
The InChIKey is HGTOWVRJDVRXDH-UQQQWYQISA-N. The full InChI is InChI=1S/C22H17N3O/c26-25(21-14-8-3-9-15-21)17-19-16-24(20-12-6-2-7-13-20)23-22(19)18-10-4-1-5-11-18/h1-17H/b25-17-.
What are the key properties of 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide?
1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide has a molecular weight of 339.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide is sourced from PubChem (CID 139051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).