1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol

C13H13F3N4O3 — CID 71925169

IUPAC1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
SMILESCn1cc(C(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F3N4O3/c1-19-7-8(5-18-19)12(21)6-17-9-2-3-11(20(22)23)10(4-9)13(14,15)16/h2-5,7,12,17,21H,6H2,1H3
InChIKeyRIUKRBPSTZUKRB-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.49
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol

1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol (PubChem CID 71925169) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
PubChem CID71925169
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
SMILESCn1cc(C(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F3N4O3/c1-19-7-8(5-18-19)12(21)6-17-9-2-3-11(20(22)23)10(4-9)13(14,15)16/h2-5,7,12,17,21H,6H2,1H3
InChIKeyRIUKRBPSTZUKRB-UHFFFAOYSA-N
XLogP2.49
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 133323465
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
1-(1-methylpyrazol-4-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133323532
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518
4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile
CID 133323513
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
CID 61463010

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol (CID 71925169) is 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol is Cn1cc(C(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol?
The InChIKey is RIUKRBPSTZUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-19-7-8(5-18-19)12(21)6-17-9-2-3-11(20(22)23)10(4-9)13(14,15)16/h2-5,7,12,17,21H,6H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol?
1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol has a molecular weight of 330.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 71925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).