4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol

C13H17N3O2S — CID 70733828

IUPAC4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol
SMILESOC1COCCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C13H17N3O2S/c17-10-7-16(5-6-18-9-10)8-11-1-2-13(19-11)12-3-4-14-15-12/h1-4,10,17H,5-9H2,(H,14,15)
InChIKeyHXFUZYZAXKJWSY-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.33
Rot. Bonds3

About 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol

4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 70733828) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID70733828
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol
SMILESOC1COCCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C13H17N3O2S/c17-10-7-16(5-6-18-9-10)8-11-1-2-13(19-11)12-3-4-14-15-12/h1-4,10,17H,5-9H2,(H,14,15)
InChIKeyHXFUZYZAXKJWSY-UHFFFAOYSA-N
XLogP1.33
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol (CID 70733828) is 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol is OC1COCCN(Cc2ccc(-c3ccn[nH]3)s2)C1.
What is the InChIKey of 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is HXFUZYZAXKJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-10-7-16(5-6-18-9-10)8-11-1-2-13(19-11)12-3-4-14-15-12/h1-4,10,17H,5-9H2,(H,14,15).
What are the key properties of 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol?
4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 279.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).