(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol

C13H12F3N3O3 — CID 97243210

IUPAC(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)10-3-1-9(2-4-10)5-12(20)8-18-7-11(6-17-18)19(21)22/h1-4,6-7,12,20H,5,8H2/t12-/m0/s1
InChIKeyJRXJDWXYGFVQSP-LBPRGKRZSA-N
MW315.25 g/mol
LogP2.41
Rot. Bonds5

About (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol

(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 97243210) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID97243210
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)10-3-1-9(2-4-10)5-12(20)8-18-7-11(6-17-18)19(21)22/h1-4,6-7,12,20H,5,8H2/t12-/m0/s1
InChIKeyJRXJDWXYGFVQSP-LBPRGKRZSA-N
XLogP2.41
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.41
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

1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111487548
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60900852
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61474064

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 97243210) is (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol is O=[N+]([O-])c1cnn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is JRXJDWXYGFVQSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)10-3-1-9(2-4-10)5-12(20)8-18-7-11(6-17-18)19(21)22/h1-4,6-7,12,20H,5,8H2/t12-/m0/s1.
What are the key properties of (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 315.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 97243210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).