(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C12H12N4O3 — CID 976670

IUPAC(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C12H12N4O3/c1-7-5-8(2)15(14-7)12(17)10-4-3-9(16(18)19)6-11(10)13/h3-6H,13H2,1-2H3
InChIKeyQVTAMBGEIFVIMY-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.68
Rot. Bonds2

About (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 976670) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID976670
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C12H12N4O3/c1-7-5-8(2)15(14-7)12(17)10-4-3-9(16(18)19)6-11(10)13/h3-6H,13H2,1-2H3
InChIKeyQVTAMBGEIFVIMY-UHFFFAOYSA-N
XLogP1.68
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole
CID 768298
(3,5-Dimethylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone
CID 1859492
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(4-nitrophenyl)methanone
CID 2804764
3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazole
CID 757866
N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-4-nitrobenzamide
CID 325627
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dinitrobenzamide
CID 1757944
1-(2,4-dinitrobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 1813662
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-4-nitrobenzohydrazide
CID 5412079
(4-Aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 13224102
(3,5-Dimethyl-pyrazol-1-yl)-(2-methyl-3-nitro-phenyl)-methanone
CID 772148
N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}-3-methylbutanamide
CID 712899
(3-Chloro-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 800068

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 976670) is (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2N)n1.
What is the InChIKey of (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is QVTAMBGEIFVIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-5-8(2)15(14-7)12(17)10-4-3-9(16(18)19)6-11(10)13/h3-6H,13H2,1-2H3.
What are the key properties of (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 260.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-nitrophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 976670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).