1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol

C16H20F3N3O — CID 111118842

IUPAC1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H20F3N3O/c1-2-3-14(23)11-20-10-12-4-6-13(7-5-12)22-9-8-15(21-22)16(17,18)19/h4-9,14,20,23H,2-3,10-11H2,1H3
InChIKeyGSAFJJHKFAXXMC-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.14
Rot. Bonds7

About 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol

1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol (PubChem CID 111118842) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol
PubChem CID111118842
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H20F3N3O/c1-2-3-14(23)11-20-10-12-4-6-13(7-5-12)22-9-8-15(21-22)16(17,18)19/h4-9,14,20,23H,2-3,10-11H2,1H3
InChIKeyGSAFJJHKFAXXMC-UHFFFAOYSA-N
XLogP3.14
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol?
The IUPAC name of 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol (CID 111118842) is 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol.
What is the SMILES notation for 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol?
The canonical SMILES for 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol is CCCC(O)CNCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol?
The InChIKey is GSAFJJHKFAXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-2-3-14(23)11-20-10-12-4-6-13(7-5-12)22-9-8-15(21-22)16(17,18)19/h4-9,14,20,23H,2-3,10-11H2,1H3.
What are the key properties of 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol?
1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol has a molecular weight of 327.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol is sourced from PubChem (CID 111118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).