1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C19H32N4O — CID 42475268

IUPAC1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n1
InChIInChI=1S/C19H32N4O/c1-15(2)12-21-8-5-17(6-9-21)18-7-10-22(13-18)19(24)14-23-11-4-16(3)20-23/h4,11,15,17-18H,5-10,12-14H2,1-3H3/t18-/m1/s1
InChIKeyAKFFNBZNQAYYIB-GOSISDBHSA-N
MW332.49 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 42475268) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID42475268
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n1
InChIInChI=1S/C19H32N4O/c1-15(2)12-21-8-5-17(6-9-21)18-7-10-22(13-18)19(24)14-23-11-4-16(3)20-23/h4,11,15,17-18H,5-10,12-14H2,1-3H3/t18-/m1/s1
InChIKeyAKFFNBZNQAYYIB-GOSISDBHSA-N
XLogP2.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 154908027
1-(azetidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
CID 91463068
2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
CID 171142553
2-(4-fluorophenoxy)-1-[(3R)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]ethanone
CID 25452506
3-(2-methoxyethoxy)-1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 170230954
1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
CID 154671447
N-[4-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 45183025
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 19531415
3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70718372
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 155877141
2-(3-aminopyrazol-1-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 55160891
N-[2-(4-fluorophenyl)-1-[1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465534

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 42475268) is 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is AKFFNBZNQAYYIB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H32N4O/c1-15(2)12-21-8-5-17(6-9-21)18-7-10-22(13-18)19(24)14-23-11-4-16(3)20-23/h4,11,15,17-18H,5-10,12-14H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 332.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 42475268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).