4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate

C25H16N3O3- — CID 2360662

IUPAC4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H17N3O3/c29-25(30)17-10-12-20(13-11-17)26-15-19-16-28(21-7-2-1-3-8-21)27-24(19)23-14-18-6-4-5-9-22(18)31-23/h1-16H,(H,29,30)/p-1/b26-15+
InChIKeyDSWWYZJHQKVTHP-CVKSISIWSA-M
MW406.42 g/mol
LogP4.40
Rot. Bonds5

About 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate

4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate (PubChem CID 2360662) has the molecular formula C25H16N3O3- and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
PubChem CID2360662
Molecular FormulaC25H16N3O3-
Molecular Weight406.42 g/mol
Exact Mass406.12
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H17N3O3/c29-25(30)17-10-12-20(13-11-17)26-15-19-16-28(21-7-2-1-3-8-21)27-24(19)23-14-18-6-4-5-9-22(18)31-23/h1-16H,(H,29,30)/p-1/b26-15+
InChIKeyDSWWYZJHQKVTHP-CVKSISIWSA-M
XLogP4.40
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23829242
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]naphthalen-1-ol
CID 23847292
(Z)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014474
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2369363
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
2-anilino-N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6310712
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 2371856
(E)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-morpholin-4-ylmethanimine
CID 6902900
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6297755
4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
CID 2337293

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate (CID 2360662) is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate is O=C([O-])c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate?
The InChIKey is DSWWYZJHQKVTHP-CVKSISIWSA-M. The full InChI is InChI=1S/C25H17N3O3/c29-25(30)17-10-12-20(13-11-17)26-15-19-16-28(21-7-2-1-3-8-21)27-24(19)23-14-18-6-4-5-9-22(18)31-23/h1-16H,(H,29,30)/p-1/b26-15+.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate?
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate has a molecular weight of 406.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate is sourced from PubChem (CID 2360662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).