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

C21H27N3O3S — CID 175634411

IUPAC1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nn(C)cc1Cc1ccccc1SCCN1CCOCC1
InChIInChI=1S/C21H27N3O3S/c1-16(25)13-19(26)21-18(15-23(2)22-21)14-17-5-3-4-6-20(17)28-12-9-24-7-10-27-11-8-24/h3-6,15H,7-14H2,1-2H3
InChIKeyTZNFSZNALWLPRO-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.60
Rot. Bonds9

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

1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione (PubChem CID 175634411) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
PubChem CID175634411
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1nn(C)cc1Cc1ccccc1SCCN1CCOCC1
InChIInChI=1S/C21H27N3O3S/c1-16(25)13-19(26)21-18(15-23(2)22-21)14-17-5-3-4-6-20(17)28-12-9-24-7-10-27-11-8-24/h3-6,15H,7-14H2,1-2H3
InChIKeyTZNFSZNALWLPRO-UHFFFAOYSA-N
XLogP2.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]butane-1,3-dione
CID 175634401
4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101525
4-[2-[3-(chloromethyl)-2-methylphenyl]sulfanylethyl]morpholine
CID 10968097
ethyl 1-methyl-4-[[2-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]pyrazole-3-carboxylate
CID 166101636
1-methyl-4-(3-morpholin-4-ylpropylcarbamoyl)pyrazole-3-carboxylic acid
CID 19624113
1-(1,3-dimethylpyrazol-4-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 90484229
2-amino-N-(2-morpholin-4-ylethyl)-2-phenylacetamide;dihydrochloride
CID 119827759
2-(2-morpholin-4-ylethylsulfanyl)-1,2-diphenylethanone
CID 134065103
1-methyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrazole-3-carboxylic acid
CID 19624075
N-[2-(methylamino)-2-oxo-1-phenylethyl]-3-morpholin-4-ylpropanamide
CID 91764597
1-[3-(2-morpholin-4-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indol-5-yl]ethanone
CID 25020991
3-(2-morpholin-4-ylethylsulfanyl)phenol
CID 104590753

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione (CID 175634411) is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione.
What is the SMILES notation for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The canonical SMILES for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione is CC(=O)CC(=O)c1nn(C)cc1Cc1ccccc1SCCN1CCOCC1.
What is the InChIKey of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?
The InChIKey is TZNFSZNALWLPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16(25)13-19(26)21-18(15-23(2)22-21)14-17-5-3-4-6-20(17)28-12-9-24-7-10-27-11-8-24/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?
1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione has a molecular weight of 401.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione is sourced from PubChem (CID 175634411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).