3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C20H19N5O3 — CID 6862315

IUPAC3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C20H19N5O3/c1-13(2)15-8-6-14(7-9-15)12-21-24-20(26)19-11-18(22-23-19)16-4-3-5-17(10-16)25(27)28/h3-13H,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyKEDUWTQVVWTCOQ-CIAFOILYSA-N
MW377.40 g/mol
LogP3.87
Rot. Bonds6

About 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6862315) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6862315
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C20H19N5O3/c1-13(2)15-8-6-14(7-9-15)12-21-24-20(26)19-11-18(22-23-19)16-4-3-5-17(10-16)25(27)28/h3-13H,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyKEDUWTQVVWTCOQ-CIAFOILYSA-N
XLogP3.87
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6862315) is 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is KEDUWTQVVWTCOQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13(2)15-8-6-14(7-9-15)12-21-24-20(26)19-11-18(22-23-19)16-4-3-5-17(10-16)25(27)28/h3-13H,1-2H3,(H,22,23)(H,24,26)/b21-12+.
What are the key properties of 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6862315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).