5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C12H11N5O3 — CID 760769

IUPAC5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C12H11N5O3/c1-8-6-11(15-14-8)12(18)16-13-7-9-2-4-10(5-3-9)17(19)20/h2-7H,1H3,(H,14,15)(H,16,18)
InChIKeyMYXFVFKPUVVMAP-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.39
Rot. Bonds4

About 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 760769) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID760769
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C12H11N5O3/c1-8-6-11(15-14-8)12(18)16-13-7-9-2-4-10(5-3-9)17(19)20/h2-7H,1H3,(H,14,15)(H,16,18)
InChIKeyMYXFVFKPUVVMAP-UHFFFAOYSA-N
XLogP1.39
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.39
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

5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6862711
5-(5-chlorothiophen-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445635
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 5402486
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(3-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5105214
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
5-methyl-N-[[2-methyl-3-[4-[2-methyl-3-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 3097199
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
4-methyl-N-[(4-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 840676
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 760769) is 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is MYXFVFKPUVVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-8-6-11(15-14-8)12(18)16-13-7-9-2-4-10(5-3-9)17(19)20/h2-7H,1H3,(H,14,15)(H,16,18).
What are the key properties of 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 760769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).