(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C13H12F3N3O4 — CID 97243187

IUPAC(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)12-4-5-18(17-12)7-10(20)8-23-11-3-1-2-9(6-11)19(21)22/h1-6,10,20H,7-8H2/t10-/m0/s1
InChIKeyLWKGHDQIJLTAQC-JTQLQIEISA-N
MW331.25 g/mol
LogP2.25
Rot. Bonds6

About (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 97243187) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID97243187
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)12-4-5-18(17-12)7-10(20)8-23-11-3-1-2-9(6-11)19(21)22/h1-6,10,20H,7-8H2/t10-/m0/s1
InChIKeyLWKGHDQIJLTAQC-JTQLQIEISA-N
XLogP2.25
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.25
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-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(4-methylphenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 109411689
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
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
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021750
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 97243187) is (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is LWKGHDQIJLTAQC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3N3O4/c14-13(15,16)12-4-5-18(17-12)7-10(20)8-23-11-3-1-2-9(6-11)19(21)22/h1-6,10,20H,7-8H2/t10-/m0/s1.
What are the key properties of (2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 331.25 g/mol, XLogP of 2.25, 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-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 97243187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).