1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride

C18H21ClF3N5O — CID 47075614

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
SMILESCl.Cn1ccnc1C(O)(CCNCc1ccc(-n2cccn2)cc1)C(F)(F)F
InChIInChI=1S/C18H20F3N5O.ClH/c1-25-12-10-23-16(25)17(27,18(19,20)21)7-9-22-13-14-3-5-15(6-4-14)26-11-2-8-24-26;/h2-6,8,10-12,22,27H,7,9,13H2,1H3;1H
InChIKeyWHMVDSBSCKLYJK-UHFFFAOYSA-N
MW415.85 g/mol
LogP2.96
Rot. Bonds7

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride (PubChem CID 47075614) has the molecular formula C18H21ClF3N5O and a molecular weight of 415.85 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
PubChem CID47075614
Molecular FormulaC18H21ClF3N5O
Molecular Weight415.85 g/mol
Exact Mass415.14
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
SMILESCl.Cn1ccnc1C(O)(CCNCc1ccc(-n2cccn2)cc1)C(F)(F)F
InChIInChI=1S/C18H20F3N5O.ClH/c1-25-12-10-23-16(25)17(27,18(19,20)21)7-9-22-13-14-3-5-15(6-4-14)26-11-2-8-24-26;/h2-6,8,10-12,22,27H,7,9,13H2,1H3;1H
InChIKeyWHMVDSBSCKLYJK-UHFFFAOYSA-N
XLogP2.96
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
CID 110929309
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 110906421
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 111466412
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
CID 119111962
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
CID 47059492
3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 52514874
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 63332359
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride (CID 47075614) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride is Cl.Cn1ccnc1C(O)(CCNCc1ccc(-n2cccn2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride?
The InChIKey is WHMVDSBSCKLYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O.ClH/c1-25-12-10-23-16(25)17(27,18(19,20)21)7-9-22-13-14-3-5-15(6-4-14)26-11-2-8-24-26;/h2-6,8,10-12,22,27H,7,9,13H2,1H3;1H.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride has a molecular weight of 415.85 g/mol, XLogP of 2.96, 7 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-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride is sourced from PubChem (CID 47075614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).