3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol

C18H24N4O3 — CID 111799426

IUPAC3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnn(CCN(CCCO)C2CCCc3ccccc32)c1
InChIInChI=1S/C18H24N4O3/c23-12-4-9-20(10-11-21-14-16(13-19-21)22(24)25)18-8-3-6-15-5-1-2-7-17(15)18/h1-2,5,7,13-14,18,23H,3-4,6,8-12H2
InChIKeyAGJMNGBKKZGDBD-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.55
Rot. Bonds8

About 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol

3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol (PubChem CID 111799426) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
PubChem CID111799426
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnn(CCN(CCCO)C2CCCc3ccccc32)c1
InChIInChI=1S/C18H24N4O3/c23-12-4-9-20(10-11-21-14-16(13-19-21)22(24)25)18-8-3-6-15-5-1-2-7-17(15)18/h1-2,5,7,13-14,18,23H,3-4,6,8-12H2
InChIKeyAGJMNGBKKZGDBD-UHFFFAOYSA-N
XLogP2.55
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.55
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

1-[2-[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethyl]pyrrolidine-2,5-dione
CID 111799408
3-[(1-methylpyrazol-4-yl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799415
1-[2-[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethyl]pyrrolidin-2-one
CID 111544106
3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
3-[3-methoxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799443
2-[2-(benzenesulfinyl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 111333651
1-(2,3-dihydro-1H-inden-1-yl)-4-nitropyrazole
CID 153285823
1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
2-[3-methylsulfonylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 111333650
2-[2-methylsulfonylethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanol
CID 96547860
1-(3-hydroxypropyl)-3-[(1-methylimidazol-2-yl)methyl]-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97075881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol?
The IUPAC name of 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol (CID 111799426) is 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol?
The canonical SMILES for 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol is O=[N+]([O-])c1cnn(CCN(CCCO)C2CCCc3ccccc32)c1.
What is the InChIKey of 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol?
The InChIKey is AGJMNGBKKZGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-12-4-9-20(10-11-21-14-16(13-19-21)22(24)25)18-8-3-6-15-5-1-2-7-17(15)18/h1-2,5,7,13-14,18,23H,3-4,6,8-12H2.
What are the key properties of 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol?
3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol has a molecular weight of 344.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitropyrazol-1-yl)ethyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol is sourced from PubChem (CID 111799426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).