1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone

C21H27N3O — CID 95870310

IUPAC1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
SMILESCn1ncc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)c1C1CC1
InChIInChI=1S/C21H27N3O/c1-23-21(17-9-10-17)19(13-22-23)15-24-11-5-8-18(14-24)20(25)12-16-6-3-2-4-7-16/h2-4,6-7,13,17-18H,5,8-12,14-15H2,1H3/t18-/m0/s1
InChIKeyCEUFHYAYZSQEFS-SFHVURJKSA-N
MW337.47 g/mol
LogP3.32
Rot. Bonds6

About 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone

1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone (PubChem CID 95870310) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
PubChem CID95870310
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
SMILESCn1ncc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)c1C1CC1
InChIInChI=1S/C21H27N3O/c1-23-21(17-9-10-17)19(13-22-23)15-24-11-5-8-18(14-24)20(25)12-16-6-3-2-4-7-16/h2-4,6-7,13,17-18H,5,8-12,14-15H2,1H3/t18-/m0/s1
InChIKeyCEUFHYAYZSQEFS-SFHVURJKSA-N
XLogP3.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56885682
2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
CID 95896053
1-[1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56896479
3-[[1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56913051
1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
CID 56888327
1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 56881894
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]piperidine
CID 95718011
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone (CID 95870310) is 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone is Cn1ncc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)c1C1CC1.
What is the InChIKey of 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone?
The InChIKey is CEUFHYAYZSQEFS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-21(17-9-10-17)19(13-22-23)15-24-11-5-8-18(14-24)20(25)12-16-6-3-2-4-7-16/h2-4,6-7,13,17-18H,5,8-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone?
1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone has a molecular weight of 337.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone is sourced from PubChem (CID 95870310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).