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

C14H15F3N4O3 — CID 133340806

IUPAC2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
SMILESCn1cc(C(C)(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H15F3N4O3/c1-13(22,9-6-19-20(2)7-9)8-18-10-3-4-12(21(23)24)11(5-10)14(15,16)17/h3-7,18,22H,8H2,1-2H3
InChIKeyXIWNEWCOKUUDFG-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.67
Rot. Bonds5

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

2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 133340806) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
PubChem CID133340806
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
SMILESCn1cc(C(C)(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H15F3N4O3/c1-13(22,9-6-19-20(2)7-9)8-18-10-3-4-12(21(23)24)11(5-10)14(15,16)17/h3-7,18,22H,8H2,1-2H3
InChIKeyXIWNEWCOKUUDFG-UHFFFAOYSA-N
XLogP2.67
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.67
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

1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 71925169
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
CID 133340676
1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 133340804
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
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 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol (CID 133340806) is 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol is Cn1cc(C(C)(O)CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is XIWNEWCOKUUDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-13(22,9-6-19-20(2)7-9)8-18-10-3-4-12(21(23)24)11(5-10)14(15,16)17/h3-7,18,22H,8H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 344.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 133340806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).