(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
1-[(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8993801
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 78842642
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 40855767
(2S)-N-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 8993657
(2S)-N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436816
(2R)-N-(4-cyanophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436928
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 18100995

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).