1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C17H30F3N3O3 — CID 3851254

IUPAC1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN(CC(O)Cn1ccc(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C17H30F3N3O3/c1-4-5-8-26-12-15(25)10-22(13(2)3)9-14(24)11-23-7-6-16(21-23)17(18,19)20/h6-7,13-15,24-25H,4-5,8-12H2,1-3H3
InChIKeyNDURHOBVUMLSJE-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.15
Rot. Bonds12

About 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 3851254) has the molecular formula C17H30F3N3O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID3851254
Molecular FormulaC17H30F3N3O3
Molecular Weight381.44 g/mol
Exact Mass381.22
IUPAC Name1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN(CC(O)Cn1ccc(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C17H30F3N3O3/c1-4-5-8-26-12-15(25)10-22(13(2)3)9-14(24)11-23-7-6-16(21-23)17(18,19)20/h6-7,13-15,24-25H,4-5,8-12H2,1-3H3
InChIKeyNDURHOBVUMLSJE-UHFFFAOYSA-N
XLogP2.15
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 3851254) is 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is CCCCOCC(O)CN(CC(O)Cn1ccc(C(F)(F)F)n1)C(C)C.
What is the InChIKey of 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is NDURHOBVUMLSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O3/c1-4-5-8-26-12-15(25)10-22(13(2)3)9-14(24)11-23-7-6-16(21-23)17(18,19)20/h6-7,13-15,24-25H,4-5,8-12H2,1-3H3.
What are the key properties of 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 381.44 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 3851254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).