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

C21H14ClN5O4 — CID 6900121

IUPAC3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5O4/c22-15-8-6-14(7-9-15)20-18(13-26(25-20)16-4-2-1-3-5-16)21(28)24-23-12-17-10-11-19(31-17)27(29)30/h1-13H,(H,24,28)/b23-12+
InChIKeyWCAWQIWJPFFYGV-FSJBWODESA-N
MW435.83 g/mol
LogP4.46
Rot. Bonds6

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

3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 6900121) has the molecular formula C21H14ClN5O4 and a molecular weight of 435.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
PubChem CID6900121
Molecular FormulaC21H14ClN5O4
Molecular Weight435.83 g/mol
Exact Mass435.07
IUPAC Name3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5O4/c22-15-8-6-14(7-9-15)20-18(13-26(25-20)16-4-2-1-3-5-16)21(28)24-23-12-17-10-11-19(31-17)27(29)30/h1-13H,(H,24,28)/b23-12+
InChIKeyWCAWQIWJPFFYGV-FSJBWODESA-N
XLogP4.46
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 54.46
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 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (CID 6900121) is 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is WCAWQIWJPFFYGV-FSJBWODESA-N. The full InChI is InChI=1S/C21H14ClN5O4/c22-15-8-6-14(7-9-15)20-18(13-26(25-20)16-4-2-1-3-5-16)21(28)24-23-12-17-10-11-19(31-17)27(29)30/h1-13H,(H,24,28)/b23-12+.
What are the key properties of 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 435.83 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 6900121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).