1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol

C13H18F3N5O — CID 110929309

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
SMILESCn1cc(CNCCC(O)(c2nccn2C)C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N5O/c1-20-6-5-18-11(20)12(22,13(14,15)16)3-4-17-7-10-8-19-21(2)9-10/h5-6,8-9,17,22H,3-4,7H2,1-2H3
InChIKeyCJDBWZRICGYKJV-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.08
Rot. Bonds6

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol (PubChem CID 110929309) has the molecular formula C13H18F3N5O and a molecular weight of 317.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
PubChem CID110929309
Molecular FormulaC13H18F3N5O
Molecular Weight317.31 g/mol
Exact Mass317.15
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
SMILESCn1cc(CNCCC(O)(c2nccn2C)C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N5O/c1-20-6-5-18-11(20)12(22,13(14,15)16)3-4-17-7-10-8-19-21(2)9-10/h5-6,8-9,17,22H,3-4,7H2,1-2H3
InChIKeyCJDBWZRICGYKJV-UHFFFAOYSA-N
XLogP1.08
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
CID 47075614
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 111466412
1-(2-methylcyclopropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 110929835
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
CID 119111962
N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
CID 111997837
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
CID 47059492
1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 86830894
1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746506
1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111435079
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboxamide
CID 94060327

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol (CID 110929309) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol is Cn1cc(CNCCC(O)(c2nccn2C)C(F)(F)F)cn1.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol?
The InChIKey is CJDBWZRICGYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-20-6-5-18-11(20)12(22,13(14,15)16)3-4-17-7-10-8-19-21(2)9-10/h5-6,8-9,17,22H,3-4,7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol has a molecular weight of 317.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol is sourced from PubChem (CID 110929309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).