1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine

C25H19N7O3 — CID 172654174

IUPAC1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cc(C=NOCc3cnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H19N7O3/c33-32(34)23-13-11-21(12-14-23)30-17-20(25(28-30)19-7-3-1-4-8-19)15-27-35-18-24-16-26-29-31(24)22-9-5-2-6-10-22/h1-17H,18H2
InChIKeyILXFJCMRPWMJNL-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.58
Rot. Bonds8

About 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine

1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine (PubChem CID 172654174) has the molecular formula C25H19N7O3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine
PubChem CID172654174
Molecular FormulaC25H19N7O3
Molecular Weight465.47 g/mol
Exact Mass465.15
IUPAC Name1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cc(C=NOCc3cnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H19N7O3/c33-32(34)23-13-11-21(12-14-23)30-17-20(25(28-30)19-7-3-1-4-8-19)15-27-35-18-24-16-26-29-31(24)22-9-5-2-6-10-22/h1-17H,18H2
InChIKeyILXFJCMRPWMJNL-UHFFFAOYSA-N
XLogP4.58
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(Z)-N-morpholin-4-yl-1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methanimine
CID 6162232
(E)-N-[(2,4-dichlorophenyl)methoxy]-1-(1,3-diphenylpyrazol-4-yl)methanimine
CID 127025143
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
5-but-3-ynyl-1-(4-nitrophenyl)triazole
CID 134867120
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione
CID 123614397
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde
CID 1105111
1-(1,3-diphenylpyrazol-4-yl)-N-phenylmethanimine oxide
CID 139051830
5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
CID 71654486

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine?
The IUPAC name of 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine (CID 172654174) is 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine.
What is the SMILES notation for 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine?
The canonical SMILES for 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine is O=[N+]([O-])c1ccc(-n2cc(C=NOCc3cnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine?
The InChIKey is ILXFJCMRPWMJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O3/c33-32(34)23-13-11-21(12-14-23)30-17-20(25(28-30)19-7-3-1-4-8-19)15-27-35-18-24-16-26-29-31(24)22-9-5-2-6-10-22/h1-17H,18H2.
What are the key properties of 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine?
1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine has a molecular weight of 465.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine is sourced from PubChem (CID 172654174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).