1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione

C20H26N4O4 — CID 175634401

IUPAC1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nn(C)cc1Cc1cccnc1OCCN1CCOCC1
InChIInChI=1S/C20H26N4O4/c1-15(25)12-18(26)19-17(14-23(2)22-19)13-16-4-3-5-21-20(16)28-11-8-24-6-9-27-10-7-24/h3-5,14H,6-13H2,1-2H3
InChIKeyWSHNNAQCFPATHS-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.28
Rot. Bonds9

About 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione

1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione (PubChem CID 175634401) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione
PubChem CID175634401
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nn(C)cc1Cc1cccnc1OCCN1CCOCC1
InChIInChI=1S/C20H26N4O4/c1-15(25)12-18(26)19-17(14-23(2)22-19)13-16-4-3-5-21-20(16)28-11-8-24-6-9-27-10-7-24/h3-5,14H,6-13H2,1-2H3
InChIKeyWSHNNAQCFPATHS-UHFFFAOYSA-N
XLogP1.28
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione with MolForge

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Related Compounds

ethyl 1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazole-3-carboxylate
CID 166101636
1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
CID 175634411
2-amino-4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-1H-pyrimidin-6-one
CID 166101420
ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate
CID 171763234
4-[2-[2-[[3-ethyl-1-(trideuteriomethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine
CID 171763242
1-(1,3-dimethylpyrazol-4-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 90484229
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-4-carboxamide
CID 167930461
3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 174155383
3-(chloromethyl)-2-(2-piperidin-1-ylethoxy)pyridine
CID 61267879
2-(3-morpholin-4-ylpropanoyl)pyridine-3-carbonitrile
CID 110175694
2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448499

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione (CID 175634401) is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione.
What is the SMILES notation for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The canonical SMILES for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione is CC(=O)CC(=O)c1nn(C)cc1Cc1cccnc1OCCN1CCOCC1.
What is the InChIKey of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The InChIKey is WSHNNAQCFPATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-15(25)12-18(26)19-17(14-23(2)22-19)13-16-4-3-5-21-20(16)28-11-8-24-6-9-27-10-7-24/h3-5,14H,6-13H2,1-2H3.
What are the key properties of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione?
1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione has a molecular weight of 386.45 g/mol, XLogP of 1.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione is sourced from PubChem (CID 175634401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).