3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

C17H28N4O3 — CID 118740051

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCOCC2)C1
InChIInChI=1S/C17H28N4O3/c1-13-15(14(2)19-18-13)3-4-16(22)21-6-5-17(23,12-21)11-20-7-9-24-10-8-20/h23H,3-12H2,1-2H3,(H,18,19)
InChIKeyJLGUQCXQISNSPV-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.25
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 118740051) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID118740051
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCOCC2)C1
InChIInChI=1S/C17H28N4O3/c1-13-15(14(2)19-18-13)3-4-16(22)21-6-5-17(23,12-21)11-20-7-9-24-10-8-20/h23H,3-12H2,1-2H3,(H,18,19)
InChIKeyJLGUQCXQISNSPV-UHFFFAOYSA-N
XLogP0.25
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 110108975
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 118740021
3-ethyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70783973
2-[3-(4,5-Dimethyl-1H-pyrazol-3-YL)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
CID 72926411
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70754785
1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70767195
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70776655
(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72843767
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 84594669
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one
CID 84600328
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]propan-1-one
CID 137846731
2-(3,5-diethyl-1H-pyrazol-4-yl)-1-[2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]ethanone
CID 167896999

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 118740051) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCOCC2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JLGUQCXQISNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-15(14(2)19-18-13)3-4-16(22)21-6-5-17(23,12-21)11-20-7-9-24-10-8-20/h23H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118740051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).