[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C19H23ClF3N3O2 — CID 130312952

IUPAC[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCCOC1)Cc1ccccc1Cl
InChIInChI=1S/C19H23ClF3N3O2/c20-15-6-2-1-5-14(15)11-26(8-7-13-4-3-9-28-12-13)18(27)16-10-17(25-24-16)19(21,22)23/h1-2,5-6,10,13,18,27H,3-4,7-9,11-12H2,(H,24,25)
InChIKeyAJBBEACQXQBFTG-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.39
Rot. Bonds7

About [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130312952) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130312952
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCCOC1)Cc1ccccc1Cl
InChIInChI=1S/C19H23ClF3N3O2/c20-15-6-2-1-5-14(15)11-26(8-7-13-4-3-9-28-12-13)18(27)16-10-17(25-24-16)19(21,22)23/h1-2,5-6,10,13,18,27H,3-4,7-9,11-12H2,(H,24,25)
InChIKeyAJBBEACQXQBFTG-UHFFFAOYSA-N
XLogP4.39
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124198937
[(2-chlorophenyl)methyl-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124199088
(2-Chloro-4-fluorophenyl)-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanol
CID 129153084
[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312329
[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312341
[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312342
[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313094
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125
[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313169
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313171
2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
CID 130313263
[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313355

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130312952) is [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is OC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCCOC1)Cc1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is AJBBEACQXQBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O2/c20-15-6-2-1-5-14(15)11-26(8-7-13-4-3-9-28-12-13)18(27)16-10-17(25-24-16)19(21,22)23/h1-2,5-6,10,13,18,27H,3-4,7-9,11-12H2,(H,24,25).
What are the key properties of [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 417.86 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130312952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).