N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide

C21H15N5O4 — CID 6900119

IUPACN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H15N5O4/c27-21(23-22-13-17-11-12-19(30-17)26(28)29)18-14-25(16-9-5-2-6-10-16)24-20(18)15-7-3-1-4-8-15/h1-14H,(H,23,27)/b22-13+
InChIKeyWSXBXXNKKASMCN-LPYMAVHISA-N
MW401.38 g/mol
LogP3.80
Rot. Bonds6

About N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 6900119) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID6900119
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H15N5O4/c27-21(23-22-13-17-11-12-19(30-17)26(28)29)18-14-25(16-9-5-2-6-10-16)24-20(18)15-7-3-1-4-8-15/h1-14H,(H,23,27)/b22-13+
InChIKeyWSXBXXNKKASMCN-LPYMAVHISA-N
XLogP3.80
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide (CID 6900119) is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is WSXBXXNKKASMCN-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N5O4/c27-21(23-22-13-17-11-12-19(30-17)26(28)29)18-14-25(16-9-5-2-6-10-16)24-20(18)15-7-3-1-4-8-15/h1-14H,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide?
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 6900119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).