1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C15H17F3N4O4 — CID 47072908

IUPAC1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1nn(C)c(NCC(O)COc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O4/c1-9-13(22(24)25)14(21(2)20-9)19-7-11(23)8-26-12-5-3-10(4-6-12)15(16,17)18/h3-6,11,19,23H,7-8H2,1-2H3
InChIKeyQFJLQBVTBBGUIW-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.51
Rot. Bonds7

About 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 47072908) has the molecular formula C15H17F3N4O4 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID47072908
Molecular FormulaC15H17F3N4O4
Molecular Weight374.32 g/mol
Exact Mass374.12
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1nn(C)c(NCC(O)COc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O4/c1-9-13(22(24)25)14(21(2)20-9)19-7-11(23)8-26-12-5-3-10(4-6-12)15(16,17)18/h3-6,11,19,23H,7-8H2,1-2H3
InChIKeyQFJLQBVTBBGUIW-UHFFFAOYSA-N
XLogP2.51
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 111466530
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylpyrazole-3-sulfonamide
CID 155952179
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 47072908) is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1nn(C)c(NCC(O)COc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is QFJLQBVTBBGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O4/c1-9-13(22(24)25)14(21(2)20-9)19-7-11(23)8-26-12-5-3-10(4-6-12)15(16,17)18/h3-6,11,19,23H,7-8H2,1-2H3.
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 374.32 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 47072908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).