(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol

C12H13N3O4 — CID 97327143

IUPAC(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)Cn2cccn2)c1
InChIInChI=1S/C12H13N3O4/c16-11(8-14-6-2-5-13-14)9-19-12-4-1-3-10(7-12)15(17)18/h1-7,11,16H,8-9H2/t11-/m0/s1
InChIKeyIABPMRGWKBKNAI-NSHDSACASA-N
MW263.25 g/mol
LogP1.23
Rot. Bonds6

About (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol

(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol (PubChem CID 97327143) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
PubChem CID97327143
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)Cn2cccn2)c1
InChIInChI=1S/C12H13N3O4/c16-11(8-14-6-2-5-13-14)9-19-12-4-1-3-10(7-12)15(17)18/h1-7,11,16H,8-9H2/t11-/m0/s1
InChIKeyIABPMRGWKBKNAI-NSHDSACASA-N
XLogP1.23
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.23
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-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-[3-(2-hydroxy-3-pyrazol-1-ylpropoxy)phenyl]ethanone
CID 109411614
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(4-fluorophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 109411608
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021746
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol (CID 97327143) is (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)Cn2cccn2)c1.
What is the InChIKey of (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is IABPMRGWKBKNAI-NSHDSACASA-N. The full InChI is InChI=1S/C12H13N3O4/c16-11(8-14-6-2-5-13-14)9-19-12-4-1-3-10(7-12)15(17)18/h1-7,11,16H,8-9H2/t11-/m0/s1.
What are the key properties of (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol?
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 263.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 97327143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).