1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol

C20H22F3N3O2 — CID 126813459

IUPAC1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol
SMILESCn1cc(CN2CCCC(O)(C(F)(F)F)CC2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C20H22F3N3O2/c1-25-12-15(13-26-9-4-7-19(27,8-10-26)20(21,22)23)18(24-25)17-11-14-5-2-3-6-16(14)28-17/h2-3,5-6,11-12,27H,4,7-10,13H2,1H3
InChIKeyPXLHEFCQPJHZBK-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.11
Rot. Bonds3

About 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol

1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol (PubChem CID 126813459) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol
PubChem CID126813459
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol
SMILESCn1cc(CN2CCCC(O)(C(F)(F)F)CC2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C20H22F3N3O2/c1-25-12-15(13-26-9-4-7-19(27,8-10-26)20(21,22)23)18(24-25)17-11-14-5-2-3-6-16(14)28-17/h2-3,5-6,11-12,27H,4,7-10,13H2,1H3
InChIKeyPXLHEFCQPJHZBK-UHFFFAOYSA-N
XLogP4.11
TPSA54.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol (CID 126813459) is 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol is Cn1cc(CN2CCCC(O)(C(F)(F)F)CC2)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is PXLHEFCQPJHZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-25-12-15(13-26-9-4-7-19(27,8-10-26)20(21,22)23)18(24-25)17-11-14-5-2-3-6-16(14)28-17/h2-3,5-6,11-12,27H,4,7-10,13H2,1H3.
What are the key properties of 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol?
1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 393.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 126813459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).