3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol

C19H23F3N4O2 — CID 130376972

IUPAC3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cn1cc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)cn1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)18(27)13-26-12-16(10-23-26)25-6-4-24(5-7-25)11-14-1-2-15-3-8-28-17(15)9-14/h1-2,9-10,12,18,27H,3-8,11,13H2
InChIKeyJLKAXQHIQMKPSE-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol

3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 130376972) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID130376972
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cn1cc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)cn1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)18(27)13-26-12-16(10-23-26)25-6-4-24(5-7-25)11-14-1-2-15-3-8-28-17(15)9-14/h1-2,9-10,12,18,27H,3-8,11,13H2
InChIKeyJLKAXQHIQMKPSE-UHFFFAOYSA-N
XLogP2.06
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 130376972) is 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol is OC(Cn1cc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)cn1)C(F)(F)F.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JLKAXQHIQMKPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)18(27)13-26-12-16(10-23-26)25-6-4-24(5-7-25)11-14-1-2-15-3-8-28-17(15)9-14/h1-2,9-10,12,18,27H,3-8,11,13H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 396.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 130376972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).