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

C22H34N4O5 — CID 142763044

IUPAC[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1.O.O
InChIInChI=1S/C22H30N4O3.2H2O/c1-18-4-2-9-24(18)10-3-13-29-21-7-5-20(6-8-21)26-17-19(16-23-26)22(27)25-11-14-28-15-12-25;;/h5-8,16-18H,2-4,9-15H2,1H3;2*1H2/t18-;;/m1../s1
InChIKeyLWMQYIPXBIYBQE-JPKZNVRTSA-N
MW434.54 g/mol
LogP0.95
Rot. Bonds7

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

[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate (PubChem CID 142763044) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate.

Molecular Properties

Compound Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
PubChem CID142763044
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1.O.O
InChIInChI=1S/C22H30N4O3.2H2O/c1-18-4-2-9-24(18)10-3-13-29-21-7-5-20(6-8-21)26-17-19(16-23-26)22(27)25-11-14-28-15-12-25;;/h5-8,16-18H,2-4,9-15H2,1H3;2*1H2/t18-;;/m1../s1
InChIKeyLWMQYIPXBIYBQE-JPKZNVRTSA-N
XLogP0.95
TPSA122.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-piperidin-1-ylmethanone
CID 58186900
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxamide
CID 59541712
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136
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]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71622302
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-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl]-morpholin-4-ylmethanone
CID 59143744
N-cyclohexyloxy-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanimine
CID 123212880

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate?
The IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate (CID 142763044) is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate.
What is the SMILES notation for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate?
The canonical SMILES for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate is C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1.O.O.
What is the InChIKey of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate?
The InChIKey is LWMQYIPXBIYBQE-JPKZNVRTSA-N. The full InChI is InChI=1S/C22H30N4O3.2H2O/c1-18-4-2-9-24(18)10-3-13-29-21-7-5-20(6-8-21)26-17-19(16-23-26)22(27)25-11-14-28-15-12-25;;/h5-8,16-18H,2-4,9-15H2,1H3;2*1H2/t18-;;/m1../s1.
What are the key properties of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate?
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate has a molecular weight of 434.54 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-morpholin-4-ylmethanone;dihydrate is sourced from PubChem (CID 142763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).