4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine

C16H21N3O — CID 115897887

IUPAC4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine
SMILESCC1(NCc2ccn(-c3ccccc3)n2)CCOCC1
InChIInChI=1S/C16H21N3O/c1-16(8-11-20-12-9-16)17-13-14-7-10-19(18-14)15-5-3-2-4-6-15/h2-7,10,17H,8-9,11-13H2,1H3
InChIKeyAQOIKWCVNMDWJN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.53
Rot. Bonds4

About 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine

4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine (PubChem CID 115897887) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine
PubChem CID115897887
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine
SMILESCC1(NCc2ccn(-c3ccccc3)n2)CCOCC1
InChIInChI=1S/C16H21N3O/c1-16(8-11-20-12-9-16)17-13-14-7-10-19(18-14)15-5-3-2-4-6-15/h2-7,10,17H,8-9,11-13H2,1H3
InChIKeyAQOIKWCVNMDWJN-UHFFFAOYSA-N
XLogP2.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine?
The IUPAC name of 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine (CID 115897887) is 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine.
What is the SMILES notation for 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine?
The canonical SMILES for 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine is CC1(NCc2ccn(-c3ccccc3)n2)CCOCC1.
What is the InChIKey of 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine?
The InChIKey is AQOIKWCVNMDWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(8-11-20-12-9-16)17-13-14-7-10-19(18-14)15-5-3-2-4-6-15/h2-7,10,17H,8-9,11-13H2,1H3.
What are the key properties of 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine?
4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine is sourced from PubChem (CID 115897887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).