(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C18H24F3N3O3 — CID 135237183

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)C2
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)15(11-25)27-16(26)23-5-3-17(4-6-23)7-14(8-17)24-10-13(9-22-24)12-1-2-12/h9-10,12,14-15,25H,1-8,11H2
InChIKeyQHTCZIZAZAKICD-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.24
Rot. Bonds4

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237183) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237183
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)C2
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)15(11-25)27-16(26)23-5-3-17(4-6-23)7-14(8-17)24-10-13(9-22-24)12-1-2-12/h9-10,12,14-15,25H,1-8,11H2
InChIKeyQHTCZIZAZAKICD-UHFFFAOYSA-N
XLogP3.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237183) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)C2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is QHTCZIZAZAKICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c19-18(20,21)15(11-25)27-16(26)23-5-3-17(4-6-23)7-14(8-17)24-10-13(9-22-24)12-1-2-12/h9-10,12,14-15,25H,1-8,11H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).