N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

C31H23N7O — CID 162664511

IUPACN-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C31H23N7O/c39-31(25-15-10-18-28(19-25)38-22-29(33-36-38)23-11-4-1-5-12-23)34-32-20-26-21-37(27-16-8-3-9-17-27)35-30(26)24-13-6-2-7-14-24/h1-22H,(H,34,39)/b32-20+
InChIKeyXXSSIALQTWATAE-UZWMFBFFSA-N
MW509.57 g/mol
LogP5.55
Rot. Bonds7

About N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (PubChem CID 162664511) has the molecular formula C31H23N7O and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
PubChem CID162664511
Molecular FormulaC31H23N7O
Molecular Weight509.57 g/mol
Exact Mass509.20
IUPAC NameN-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C31H23N7O/c39-31(25-15-10-18-28(19-25)38-22-29(33-36-38)23-11-4-1-5-12-23)34-32-20-26-21-37(27-16-8-3-9-17-27)35-30(26)24-13-6-2-7-14-24/h1-22H,(H,34,39)/b32-20+
InChIKeyXXSSIALQTWATAE-UZWMFBFFSA-N
XLogP5.55
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
CID 162654759
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 9015279
N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 6899097
4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071101
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The IUPAC name of N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (CID 162664511) is N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1.
What is the InChIKey of N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The InChIKey is XXSSIALQTWATAE-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H23N7O/c39-31(25-15-10-18-28(19-25)38-22-29(33-36-38)23-11-4-1-5-12-23)34-32-20-26-21-37(27-16-8-3-9-17-27)35-30(26)24-13-6-2-7-14-24/h1-22H,(H,34,39)/b32-20+.
What are the key properties of N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide has a molecular weight of 509.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is sourced from PubChem (CID 162664511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).