4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C11H8BrN5O3 — CID 3092710

IUPAC4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1[nH]ncc1Br
InChIInChI=1S/C11H8BrN5O3/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17(19)20/h1-6H,(H,14,15)(H,16,18)
InChIKeyINWJFMNEWFFMTP-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.84
Rot. Bonds4

About 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 3092710) has the molecular formula C11H8BrN5O3 and a molecular weight of 338.12 g/mol. Its IUPAC name is 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID3092710
Molecular FormulaC11H8BrN5O3
Molecular Weight338.12 g/mol
Exact Mass336.98
IUPAC Name4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1[nH]ncc1Br
InChIInChI=1S/C11H8BrN5O3/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17(19)20/h1-6H,(H,14,15)(H,16,18)
InChIKeyINWJFMNEWFFMTP-UHFFFAOYSA-N
XLogP1.84
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.84
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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Related Compounds

4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
CID 909702
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 3092710) is 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(NN=Cc1ccccc1[N+](=O)[O-])c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is INWJFMNEWFFMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O3/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17(19)20/h1-6H,(H,14,15)(H,16,18).
What are the key properties of 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 338.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3092710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).