N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide

C21H31N5O4S — CID 46345195

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H31N5O4S/c1-16-21(31(28,29)25-11-13-30-14-12-25)17(2)26(23-16)10-9-20(27)22-15-18-5-7-19(8-6-18)24(3)4/h5-8H,9-15H2,1-4H3,(H,22,27)
InChIKeyOXONADIKYHMIQI-UHFFFAOYSA-N
MW449.58 g/mol
LogP1.29
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide

N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide (PubChem CID 46345195) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide
PubChem CID46345195
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H31N5O4S/c1-16-21(31(28,29)25-11-13-30-14-12-25)17(2)26(23-16)10-9-20(27)22-15-18-5-7-19(8-6-18)24(3)4/h5-8H,9-15H2,1-4H3,(H,22,27)
InChIKeyOXONADIKYHMIQI-UHFFFAOYSA-N
XLogP1.29
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 45106996
3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 46345095
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 46345140
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2,3-dimethylphenyl)propanamide
CID 46345139
3-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 50794639
N-(3-bromophenyl)-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide
CID 46345192
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 92710870
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139565
N-benzyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-methylacetamide
CID 8561430
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 9303699
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 53139563
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propan-1-one
CID 46345151

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide (CID 46345195) is N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide?
The InChIKey is OXONADIKYHMIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-16-21(31(28,29)25-11-13-30-14-12-25)17(2)26(23-16)10-9-20(27)22-15-18-5-7-19(8-6-18)24(3)4/h5-8H,9-15H2,1-4H3,(H,22,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide has a molecular weight of 449.58 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide is sourced from PubChem (CID 46345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).