2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol

C14H18N4O3 — CID 103005955

IUPAC2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCn1nccc1CCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O3/c1-17-12(7-9-16-17)6-8-15-10-14(19)11-2-4-13(5-3-11)18(20)21/h2-5,7,9,14-15,19H,6,8,10H2,1H3
InChIKeyKTNOHYSGXISDKW-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.19
Rot. Bonds7

About 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol

2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol (PubChem CID 103005955) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol
PubChem CID103005955
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCn1nccc1CCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O3/c1-17-12(7-9-16-17)6-8-15-10-14(19)11-2-4-13(5-3-11)18(20)21/h2-5,7,9,14-15,19H,6,8,10H2,1H3
InChIKeyKTNOHYSGXISDKW-UHFFFAOYSA-N
XLogP1.19
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
3-ethyl-1-[2-(2-methylpyrazol-3-yl)ethylamino]pentan-2-ol
CID 114168416
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
CID 78953766
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-phenylbutan-1-amine
CID 107876456
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol (CID 103005955) is 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol is Cn1nccc1CCNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol?
The InChIKey is KTNOHYSGXISDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17-12(7-9-16-17)6-8-15-10-14(19)11-2-4-13(5-3-11)18(20)21/h2-5,7,9,14-15,19H,6,8,10H2,1H3.
What are the key properties of 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol?
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol has a molecular weight of 290.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 103005955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).