5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole

C9H12N2O — CID 170756203

IUPAC5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole
SMILESc1cc(C23CCC(CC2)O3)[nH]n1
InChIInChI=1S/C9H12N2O/c1-4-9(5-2-7(1)12-9)8-3-6-10-11-8/h3,6-7H,1-2,4-5H2,(H,10,11)
InChIKeyZYAVEIAWCNJTTL-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.58
Rot. Bonds1

About 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole

5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole (PubChem CID 170756203) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole
PubChem CID170756203
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole
SMILESc1cc(C23CCC(CC2)O3)[nH]n1
InChIInChI=1S/C9H12N2O/c1-4-9(5-2-7(1)12-9)8-3-6-10-11-8/h3,6-7H,1-2,4-5H2,(H,10,11)
InChIKeyZYAVEIAWCNJTTL-UHFFFAOYSA-N
XLogP1.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118097404
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CID 59067630
5-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]-1H-pyrazole
CID 59923399
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CID 59927515
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CID 66729536
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CID 67992002
5-[(2R,5S)-5-methyloxolan-2-yl]-1H-pyrazole
CID 122522361
5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole
CID 135349071
5-[(2S)-oxan-2-yl]-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole?
The IUPAC name of 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole (CID 170756203) is 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole.
What is the SMILES notation for 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole?
The canonical SMILES for 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole is c1cc(C23CCC(CC2)O3)[nH]n1.
What is the InChIKey of 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole?
The InChIKey is ZYAVEIAWCNJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-9(5-2-7(1)12-9)8-3-6-10-11-8/h3,6-7H,1-2,4-5H2,(H,10,11).
What are the key properties of 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole?
5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole has a molecular weight of 164.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-oxabicyclo[2.2.1]heptan-1-yl)-1H-pyrazole is sourced from PubChem (CID 170756203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).