5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one

C12H14N4O3 — CID 20570972

IUPAC5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one
SMILESCCC(c1ccc([N+](=O)[O-])cc1)n1[nH]c(N)cc1=O
InChIInChI=1S/C12H14N4O3/c1-2-10(15-12(17)7-11(13)14-15)8-3-5-9(6-4-8)16(18)19/h3-7,10,14H,2,13H2,1H3
InChIKeyOWIDIEZRRNIVBI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.67
Rot. Bonds4

About 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one

5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one (PubChem CID 20570972) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one
PubChem CID20570972
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one
SMILESCCC(c1ccc([N+](=O)[O-])cc1)n1[nH]c(N)cc1=O
InChIInChI=1S/C12H14N4O3/c1-2-10(15-12(17)7-11(13)14-15)8-3-5-9(6-4-8)16(18)19/h3-7,10,14H,2,13H2,1H3
InChIKeyOWIDIEZRRNIVBI-UHFFFAOYSA-N
XLogP1.67
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 18756442
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
CID 82042594
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
6-nitro-1-(1-phenylpropyl)-3,4-dihydroquinolin-2-one
CID 170748239
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71480758
4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
CID 157226173
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one (CID 20570972) is 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one is CCC(c1ccc([N+](=O)[O-])cc1)n1[nH]c(N)cc1=O.
What is the InChIKey of 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one?
The InChIKey is OWIDIEZRRNIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-10(15-12(17)7-11(13)14-15)8-3-5-9(6-4-8)16(18)19/h3-7,10,14H,2,13H2,1H3.
What are the key properties of 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one?
5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one has a molecular weight of 262.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(4-nitrophenyl)propyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20570972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).