1-benzyl-4-(oxan-3-yloxy)pyrazole

C15H18N2O2 — CID 117233868

IUPAC1-benzyl-4-(oxan-3-yloxy)pyrazole
SMILESc1ccc(Cn2cc(OC3CCCOC3)cn2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-5-13(6-3-1)10-17-11-15(9-16-17)19-14-7-4-8-18-12-14/h1-3,5-6,9,11,14H,4,7-8,10,12H2
InChIKeyNLRLBIMYTCBHLQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.49
Rot. Bonds4

About 1-benzyl-4-(oxan-3-yloxy)pyrazole

1-benzyl-4-(oxan-3-yloxy)pyrazole (PubChem CID 117233868) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-benzyl-4-(oxan-3-yloxy)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(oxan-3-yloxy)pyrazole
PubChem CID117233868
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-benzyl-4-(oxan-3-yloxy)pyrazole
SMILESc1ccc(Cn2cc(OC3CCCOC3)cn2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-5-13(6-3-1)10-17-11-15(9-16-17)19-14-7-4-8-18-12-14/h1-3,5-6,9,11,14H,4,7-8,10,12H2
InChIKeyNLRLBIMYTCBHLQ-UHFFFAOYSA-N
XLogP2.49
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(oxan-3-ylmethoxy)pyrazole
CID 117233963
1-benzyl-4-(oxan-4-ylmethoxy)pyrazole
CID 117233849
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CID 164885760
3-(oxan-3-yloxy)quinoline
CID 107388074
3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one
CID 58001821
(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
CID 75367720
1-benzyl-N-cyclohexylpyrazol-4-amine
CID 54866244
2-[(1-benzylpyrazol-4-yl)oxymethyl]phenol
CID 117234046
1-benzyl-N-cycloheptylpyrazol-4-amine
CID 60931271
1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole
CID 167856271
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
(3S)-3-(4-propylphenoxy)oxane
CID 178142370

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(oxan-3-yloxy)pyrazole?
The IUPAC name of 1-benzyl-4-(oxan-3-yloxy)pyrazole (CID 117233868) is 1-benzyl-4-(oxan-3-yloxy)pyrazole.
What is the SMILES notation for 1-benzyl-4-(oxan-3-yloxy)pyrazole?
The canonical SMILES for 1-benzyl-4-(oxan-3-yloxy)pyrazole is c1ccc(Cn2cc(OC3CCCOC3)cn2)cc1.
What is the InChIKey of 1-benzyl-4-(oxan-3-yloxy)pyrazole?
The InChIKey is NLRLBIMYTCBHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-5-13(6-3-1)10-17-11-15(9-16-17)19-14-7-4-8-18-12-14/h1-3,5-6,9,11,14H,4,7-8,10,12H2.
What are the key properties of 1-benzyl-4-(oxan-3-yloxy)pyrazole?
1-benzyl-4-(oxan-3-yloxy)pyrazole has a molecular weight of 258.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(oxan-3-yloxy)pyrazole is sourced from PubChem (CID 117233868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).