1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone

C15H18N4O3 — CID 133444954

IUPAC1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
SMILESCCc1nn(C)cc1CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-13-12(9-18(3)17-13)8-16-14-6-5-11(10(2)20)7-15(14)19(21)22/h5-7,9,16H,4,8H2,1-3H3
InChIKeyDDEDWWLPNLVBFF-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone

1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 133444954) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
PubChem CID133444954
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
SMILESCCc1nn(C)cc1CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-13-12(9-18(3)17-13)8-16-14-6-5-11(10(2)20)7-15(14)19(21)22/h5-7,9,16H,4,8H2,1-3H3
InChIKeyDDEDWWLPNLVBFF-UHFFFAOYSA-N
XLogP2.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
CID 133367463
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
4-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzamide
CID 115989561
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone (CID 133444954) is 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone is CCc1nn(C)cc1CNc1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is DDEDWWLPNLVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-13-12(9-18(3)17-13)8-16-14-6-5-11(10(2)20)7-15(14)19(21)22/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone?
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 302.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).