5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one

C20H28N4O — CID 138380122

IUPAC5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN(C)Cc2cc(-c3ccccc3)n[nH]2)CCC1=O
InChIInChI=1S/C20H28N4O/c1-15(2)24-13-16(9-10-20(24)25)12-23(3)14-18-11-19(22-21-18)17-7-5-4-6-8-17/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,21,22)
InChIKeyPYGVURBTUYZVDU-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.16
Rot. Bonds6

About 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one

5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one (PubChem CID 138380122) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one
PubChem CID138380122
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN(C)Cc2cc(-c3ccccc3)n[nH]2)CCC1=O
InChIInChI=1S/C20H28N4O/c1-15(2)24-13-16(9-10-20(24)25)12-23(3)14-18-11-19(22-21-18)17-7-5-4-6-8-17/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,21,22)
InChIKeyPYGVURBTUYZVDU-UHFFFAOYSA-N
XLogP3.16
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one (CID 138380122) is 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CC(CN(C)Cc2cc(-c3ccccc3)n[nH]2)CCC1=O.
What is the InChIKey of 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is PYGVURBTUYZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15(2)24-13-16(9-10-20(24)25)12-23(3)14-18-11-19(22-21-18)17-7-5-4-6-8-17/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,21,22).
What are the key properties of 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one?
5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 138380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).