1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol

C16H19N3O4 — CID 109415682

IUPAC1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)COc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C16H19N3O4/c20-15(10-18-9-14(8-17-18)19(21)22)11-23-16-6-5-12-3-1-2-4-13(12)7-16/h5-9,15,20H,1-4,10-11H2
InChIKeyVGQLJQPPXYEHLW-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.11
Rot. Bonds6

About 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol (PubChem CID 109415682) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
PubChem CID109415682
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)COc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C16H19N3O4/c20-15(10-18-9-14(8-17-18)19(21)22)11-23-16-6-5-12-3-1-2-4-13(12)7-16/h5-9,15,20H,1-4,10-11H2
InChIKeyVGQLJQPPXYEHLW-UHFFFAOYSA-N
XLogP2.11
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.11
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-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111496299
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol (CID 109415682) is 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)COc2ccc3c(c2)CCCC3)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol?
The InChIKey is VGQLJQPPXYEHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15(10-18-9-14(8-17-18)19(21)22)11-23-16-6-5-12-3-1-2-4-13(12)7-16/h5-9,15,20H,1-4,10-11H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol has a molecular weight of 317.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol is sourced from PubChem (CID 109415682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).