1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol

C18H17N3O4 — CID 141127289

IUPAC1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O4/c22-15(13-25-18-9-5-4-8-17(18)21(23)24)12-20-11-10-16(19-20)14-6-2-1-3-7-14/h1-11,15,22H,12-13H2
InChIKeyLYQCIBWLUWTQQF-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.90
Rot. Bonds7

About 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol

1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol (PubChem CID 141127289) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
PubChem CID141127289
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C18H17N3O4/c22-15(13-25-18-9-5-4-8-17(18)21(23)24)12-20-11-10-16(19-20)14-6-2-1-3-7-14/h1-11,15,22H,12-13H2
InChIKeyLYQCIBWLUWTQQF-UHFFFAOYSA-N
XLogP2.90
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.90
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-methoxyphenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
CID 141127298
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
(2S)-2-formamido-3-(2-nitrophenoxy)propanoic acid
CID 134353759
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
1-(3-nitro-1,2,4-triazol-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 109412235
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
[(2S)-1-(3-phenylpyrazol-1-yl)propan-2-yl]azanium
CID 144959097
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol (CID 141127289) is 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1ccccc1OCC(O)Cn1ccc(-c2ccccc2)n1.
What is the InChIKey of 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol?
The InChIKey is LYQCIBWLUWTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-15(13-25-18-9-5-4-8-17(18)21(23)24)12-20-11-10-16(19-20)14-6-2-1-3-7-14/h1-11,15,22H,12-13H2.
What are the key properties of 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol?
1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol has a molecular weight of 339.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 141127289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).