N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

C32H25N7O2 — CID 162654914

IUPACN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C32H25N7O2/c1-41-29-17-15-24(16-18-29)31-26(21-38(36-31)27-12-6-3-7-13-27)20-33-35-32(40)25-11-8-14-28(19-25)39-22-30(34-37-39)23-9-4-2-5-10-23/h2-22H,1H3,(H,35,40)/b33-20+
InChIKeyVORPFIHDKHMZLD-FMFFXOCNSA-N
MW539.60 g/mol
LogP5.56
Rot. Bonds8

About N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (PubChem CID 162654914) has the molecular formula C32H25N7O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
PubChem CID162654914
Molecular FormulaC32H25N7O2
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C32H25N7O2/c1-41-29-17-15-24(16-18-29)31-26(21-38(36-31)27-12-6-3-7-13-27)20-33-35-32(40)25-11-8-14-28(19-25)39-22-30(34-37-39)23-9-4-2-5-10-23/h2-22H,1H3,(H,35,40)/b33-20+
InChIKeyVORPFIHDKHMZLD-FMFFXOCNSA-N
XLogP5.56
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (CID 162654914) is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1.
What is the InChIKey of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The InChIKey is VORPFIHDKHMZLD-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H25N7O2/c1-41-29-17-15-24(16-18-29)31-26(21-38(36-31)27-12-6-3-7-13-27)20-33-35-32(40)25-11-8-14-28(19-25)39-22-30(34-37-39)23-9-4-2-5-10-23/h2-22H,1H3,(H,35,40)/b33-20+.
What are the key properties of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide has a molecular weight of 539.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is sourced from PubChem (CID 162654914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).