(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H14FN3O4 — CID 99838741

IUPAC(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(OC[C@H](O)Cn2cc([N+](=O)[O-])cn2)cc1F
InChIInChI=1S/C13H14FN3O4/c1-9-2-3-12(4-13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3/t11-/m1/s1
InChIKeyUBXMJIXJJBNEHW-LLVKDONJSA-N
MW295.27 g/mol
LogP1.68
Rot. Bonds6

About (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 99838741) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID99838741
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(OC[C@H](O)Cn2cc([N+](=O)[O-])cn2)cc1F
InChIInChI=1S/C13H14FN3O4/c1-9-2-3-12(4-13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3/t11-/m1/s1
InChIKeyUBXMJIXJJBNEHW-LLVKDONJSA-N
XLogP1.68
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.68
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-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
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-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-(4-bromo-3-fluoroanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 65435926

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 99838741) is (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc(OC[C@H](O)Cn2cc([N+](=O)[O-])cn2)cc1F.
What is the InChIKey of (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is UBXMJIXJJBNEHW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-9-2-3-12(4-13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 295.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 99838741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).