4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H23N5O2 — CID 2369363

IUPAC4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23N5O2/c1-20-27(29(35)34(32(20)2)24-14-7-4-8-15-24)30-18-22-19-33(23-12-5-3-6-13-23)31-28(22)26-17-21-11-9-10-16-25(21)36-26/h3-19H,1-2H3/b30-18+
InChIKeyVLDNWPRNZZQUKI-UXHLAJHPSA-N
MW473.54 g/mol
LogP5.83
Rot. Bonds5

About 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2369363) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2369363
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23N5O2/c1-20-27(29(35)34(32(20)2)24-14-7-4-8-15-24)30-18-22-19-33(23-12-5-3-6-13-23)31-28(22)26-17-21-11-9-10-16-25(21)36-26/h3-19H,1-2H3/b30-18+
InChIKeyVLDNWPRNZZQUKI-UXHLAJHPSA-N
XLogP5.83
TPSA70.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
CID 2360662
4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2356895
(Z)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014474
5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]naphthalen-1-ol
CID 23847292
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23829242
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 2371856
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
(E)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-morpholin-4-ylmethanimine
CID 6902900
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2369363) is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is VLDNWPRNZZQUKI-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H23N5O2/c1-20-27(29(35)34(32(20)2)24-14-7-4-8-15-24)30-18-22-19-33(23-12-5-3-6-13-23)31-28(22)26-17-21-11-9-10-16-25(21)36-26/h3-19H,1-2H3/b30-18+.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 473.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).