[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C15H22F2N4O3 — CID 70734993

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C15H22F2N4O3/c16-14(17)21-6-3-12(18-21)13(22)20-7-8-24-11-15(23,10-20)9-19-4-1-2-5-19/h3,6,14,23H,1-2,4-5,7-11H2
InChIKeyGDXGGHOFSQCJEK-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.58
Rot. Bonds4

About [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70734993) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70734993
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C15H22F2N4O3/c16-14(17)21-6-3-12(18-21)13(22)20-7-8-24-11-15(23,10-20)9-19-4-1-2-5-19/h3,6,14,23H,1-2,4-5,7-11H2
InChIKeyGDXGGHOFSQCJEK-UHFFFAOYSA-N
XLogP0.58
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 70734993) is [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccn(C(F)F)n1)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is GDXGGHOFSQCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c16-14(17)21-6-3-12(18-21)13(22)20-7-8-24-11-15(23,10-20)9-19-4-1-2-5-19/h3,6,14,23H,1-2,4-5,7-11H2.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 344.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70734993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).