(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol

C12H10F3N3O3 — CID 99705763

IUPAC(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1-c1cnn(C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11(19)7-17-6-8(5-16-17)9-3-1-2-4-10(9)18(20)21/h1-6,11,19H,7H2/t11-/m1/s1
InChIKeyVYRVMJMJHGERAY-LLVKDONJSA-N
MW301.22 g/mol
LogP2.38
Rot. Bonds4

About (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol (PubChem CID 99705763) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
PubChem CID99705763
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1-c1cnn(C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11(19)7-17-6-8(5-16-17)9-3-1-2-4-10(9)18(20)21/h1-6,11,19H,7H2/t11-/m1/s1
InChIKeyVYRVMJMJHGERAY-LLVKDONJSA-N
XLogP2.38
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile
CID 75503069
(2R)-1,1,1-trifluoro-3-(4-methylpyrazol-1-yl)propan-2-ol
CID 118260384
(2R)-1,1,1-trifluoro-3-(4-propan-2-ylpyrazol-1-yl)propan-2-ol
CID 118259045
ethane;1,1,1-trifluoro-3-(4-methylpyrazol-1-yl)propan-2-ol
CID 145015043
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 109411740
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
4-[1-(2-methylpropyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492700
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
(E)-N-methyl-3-[5-(2-nitrophenyl)thiophen-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 75447975

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol (CID 99705763) is (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol is O=[N+]([O-])c1ccccc1-c1cnn(C[C@@H](O)C(F)(F)F)c1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is VYRVMJMJHGERAY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)11(19)7-17-6-8(5-16-17)9-3-1-2-4-10(9)18(20)21/h1-6,11,19H,7H2/t11-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 301.22 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 99705763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).