N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C13H13N5O3 — CID 6874565

IUPACN-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-9-11(18(20)21)12(17(2)16-9)13(19)15-14-8-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)/b14-8+
InChIKeyIQQCXDIIVJQZPK-RIYZIHGNSA-N
MW287.28 g/mol
LogP1.40
Rot. Bonds4

About N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 6874565) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID6874565
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-9-11(18(20)21)12(17(2)16-9)13(19)15-14-8-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)/b14-8+
InChIKeyIQQCXDIIVJQZPK-RIYZIHGNSA-N
XLogP1.40
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 6874565) is N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IQQCXDIIVJQZPK-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-9-11(18(20)21)12(17(2)16-9)13(19)15-14-8-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)/b14-8+.
What are the key properties of N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 6874565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).