1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one

C22H30N4O2 — CID 59541730

IUPAC1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
SMILESCC1CCCN1CCCOc1ccc(-n2cc(N3CCCCC3=O)cn2)cc1
InChIInChI=1S/C22H30N4O2/c1-18-6-4-12-24(18)13-5-15-28-21-10-8-19(9-11-21)26-17-20(16-23-26)25-14-3-2-7-22(25)27/h8-11,16-18H,2-7,12-15H2,1H3
InChIKeyJBABEZCSEPZWTH-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.64
Rot. Bonds7

About 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one

1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one (PubChem CID 59541730) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
PubChem CID59541730
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
SMILESCC1CCCN1CCCOc1ccc(-n2cc(N3CCCCC3=O)cn2)cc1
InChIInChI=1S/C22H30N4O2/c1-18-6-4-12-24(18)13-5-15-28-21-10-8-19(9-11-21)26-17-20(16-23-26)25-14-3-2-7-22(25)27/h8-11,16-18H,2-7,12-15H2,1H3
InChIKeyJBABEZCSEPZWTH-UHFFFAOYSA-N
XLogP3.64
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 74819977
N-[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyridine-3-sulfonamide
CID 66933655
N-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 59541709
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71622302

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one (CID 59541730) is 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one is CC1CCCN1CCCOc1ccc(-n2cc(N3CCCCC3=O)cn2)cc1.
What is the InChIKey of 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one?
The InChIKey is JBABEZCSEPZWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-18-6-4-12-24(18)13-5-15-28-21-10-8-19(9-11-21)26-17-20(16-23-26)25-14-3-2-7-22(25)27/h8-11,16-18H,2-7,12-15H2,1H3.
What are the key properties of 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one?
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one has a molecular weight of 382.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one is sourced from PubChem (CID 59541730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).