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

C23H32N4O2 — CID 58186900

IUPAC[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C23H32N4O2/c1-19-7-5-14-25(19)15-6-16-29-22-10-8-21(9-11-22)27-18-20(17-24-27)23(28)26-12-3-2-4-13-26/h8-11,17-19H,2-7,12-16H2,1H3/t19-/m1/s1
InChIKeyXPJJAIDYRCETMU-LJQANCHMSA-N
MW396.54 g/mol
LogP3.75
Rot. Bonds7

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

[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 58186900) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
PubChem CID58186900
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C23H32N4O2/c1-19-7-5-14-25(19)15-6-16-29-22-10-8-21(9-11-22)27-18-20(17-24-27)23(28)26-12-3-2-4-13-26/h8-11,17-19H,2-7,12-16H2,1H3/t19-/m1/s1
InChIKeyXPJJAIDYRCETMU-LJQANCHMSA-N
XLogP3.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.75
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-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 74819977
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71622302
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxamide
CID 59541712
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
N-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 59541709
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905
N-[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyridine-3-sulfonamide
CID 66933655

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone (CID 58186900) is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone is C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is XPJJAIDYRCETMU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-19-7-5-14-25(19)15-6-16-29-22-10-8-21(9-11-22)27-18-20(17-24-27)23(28)26-12-3-2-4-13-26/h8-11,17-19H,2-7,12-16H2,1H3/t19-/m1/s1.
What are the key properties of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone?
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 396.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).