N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide

C11H9N5O3 — CID 909702

IUPACN-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c17-11(10-9(16(18)19)7-13-14-10)15-12-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,17)
InChIKeyRTXNWPOHNGDHJH-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.08
Rot. Bonds4

About N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide

N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 909702) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID909702
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC NameN-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c17-11(10-9(16(18)19)7-13-14-10)15-12-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,17)
InChIKeyRTXNWPOHNGDHJH-UHFFFAOYSA-N
XLogP1.08
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.08
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-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
CID 135414804
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-nitro-1H-pyrazole-5-carboxamide
CID 171130891
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 5402486
N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 86783666
4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1115514
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
N-(benzylideneamino)-1H-imidazole-5-carboxamide
CID 1497211
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 831829

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide (CID 909702) is N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide is O=C(NN=Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is RTXNWPOHNGDHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-11(10-9(16(18)19)7-13-14-10)15-12-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,17).
What are the key properties of N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide?
N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 259.23 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 909702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).