(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one

C21H30N4O — CID 51922677

IUPAC(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O/c1-16-20(17(2)25(22-16)19-11-7-5-8-12-19)15-23(4)18(3)21(26)24-13-9-6-10-14-24/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3/t18-/m0/s1
InChIKeyVAUJKTYXFJDRMA-SFHVURJKSA-N
MW354.50 g/mol
LogP3.32
Rot. Bonds5

About (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one

(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 51922677) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID51922677
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O/c1-16-20(17(2)25(22-16)19-11-7-5-8-12-19)15-23(4)18(3)21(26)24-13-9-6-10-14-24/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3/t18-/m0/s1
InChIKeyVAUJKTYXFJDRMA-SFHVURJKSA-N
XLogP3.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one (CID 51922677) is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one is Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is VAUJKTYXFJDRMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-20(17(2)25(22-16)19-11-7-5-8-12-19)15-23(4)18(3)21(26)24-13-9-6-10-14-24/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 51922677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).