1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

C13H12N6O5 — CID 6873486

IUPAC1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O5/c1-8-11(19(23)24)12(17(2)16-8)13(20)15-14-7-9-3-5-10(6-4-9)18(21)22/h3-7H,1-2H3,(H,15,20)/b14-7+
InChIKeyCVHZICAHMSKLLJ-VGOFMYFVSA-N
MW332.28 g/mol
LogP1.31
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 6873486) has the molecular formula C13H12N6O5 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID6873486
Molecular FormulaC13H12N6O5
Molecular Weight332.28 g/mol
Exact Mass332.09
IUPAC Name1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O5/c1-8-11(19(23)24)12(17(2)16-8)13(20)15-14-7-9-3-5-10(6-4-9)18(21)22/h3-7H,1-2H3,(H,15,20)/b14-7+
InChIKeyCVHZICAHMSKLLJ-VGOFMYFVSA-N
XLogP1.31
TPSA145.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160
4-methyl-N-[(4-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 840676
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 749044
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
CID 3774421
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 1003079
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136874712

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (CID 6873486) is 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is CVHZICAHMSKLLJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N6O5/c1-8-11(19(23)24)12(17(2)16-8)13(20)15-14-7-9-3-5-10(6-4-9)18(21)22/h3-7H,1-2H3,(H,15,20)/b14-7+.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 332.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 6873486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).