(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol

C21H30F3N3O2 — CID 59384404

IUPAC(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2cc([C@@](C)(N)CO)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O2/c1-3-4-5-6-7-8-11-29-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-28/h9-10,12-13,28H,3-8,11,14,25H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyRYDLCAHYGKSFSW-FQEVSTJZSA-N
MW413.48 g/mol
LogP5.00
Rot. Bonds11

About (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol

(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol (PubChem CID 59384404) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
PubChem CID59384404
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2cc([C@@](C)(N)CO)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O2/c1-3-4-5-6-7-8-11-29-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-28/h9-10,12-13,28H,3-8,11,14,25H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyRYDLCAHYGKSFSW-FQEVSTJZSA-N
XLogP5.00
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The IUPAC name of (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol (CID 59384404) is (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The canonical SMILES for (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol is CCCCCCCCOc1ccc(-c2cc([C@@](C)(N)CO)[nH]n2)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The InChIKey is RYDLCAHYGKSFSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-3-4-5-6-7-8-11-29-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-28/h9-10,12-13,28H,3-8,11,14,25H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol has a molecular weight of 413.48 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol is sourced from PubChem (CID 59384404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).