4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine

C17H20ClN3O — CID 122151202

IUPAC4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine
SMILESC=Cn1cc(CNC2(c3ccc(Cl)cc3)CCOCC2)cn1
InChIInChI=1S/C17H20ClN3O/c1-2-21-13-14(12-20-21)11-19-17(7-9-22-10-8-17)15-3-5-16(18)6-4-15/h2-6,12-13,19H,1,7-11H2
InChIKeyQUNIIOGXMUKNJC-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.43
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine

4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine (PubChem CID 122151202) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine
PubChem CID122151202
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine
SMILESC=Cn1cc(CNC2(c3ccc(Cl)cc3)CCOCC2)cn1
InChIInChI=1S/C17H20ClN3O/c1-2-21-13-14(12-20-21)11-19-17(7-9-22-10-8-17)15-3-5-16(18)6-4-15/h2-6,12-13,19H,1,7-11H2
InChIKeyQUNIIOGXMUKNJC-UHFFFAOYSA-N
XLogP3.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine (CID 122151202) is 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine is C=Cn1cc(CNC2(c3ccc(Cl)cc3)CCOCC2)cn1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine?
The InChIKey is QUNIIOGXMUKNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-2-21-13-14(12-20-21)11-19-17(7-9-22-10-8-17)15-3-5-16(18)6-4-15/h2-6,12-13,19H,1,7-11H2.
What are the key properties of 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine?
4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine has a molecular weight of 317.82 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine is sourced from PubChem (CID 122151202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).