N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide

C17H21N3O3S — CID 166415661

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cnn(C)c1C)c1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O3S/c1-6-17(21)20(11-14-10-18-19(4)13(14)3)15-8-7-12(2)16(9-15)24(5,22)23/h6-10H,1,11H2,2-5H3
InChIKeyQBXALEVIOMZRIP-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.16
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 166415661) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide
PubChem CID166415661
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cnn(C)c1C)c1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O3S/c1-6-17(21)20(11-14-10-18-19(4)13(14)3)15-8-7-12(2)16(9-15)24(5,22)23/h6-10H,1,11H2,2-5H3
InChIKeyQBXALEVIOMZRIP-UHFFFAOYSA-N
XLogP2.16
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(Benzenesulfonyl)-1-methyl-7-phenyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190667
3-(Benzenesulfonyl)-7-benzyl-1-methyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190668
N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
CID 42945851
US10617680, Example 287
CID 135355185
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 95882624
6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725353
(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69207883
N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69207890
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide
CID 91355884
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26521141
(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 27164492
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 75870171

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide (CID 166415661) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide is C=CC(=O)N(Cc1cnn(C)c1C)c1ccc(C)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is QBXALEVIOMZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-6-17(21)20(11-14-10-18-19(4)13(14)3)15-8-7-12(2)16(9-15)24(5,22)23/h6-10H,1,11H2,2-5H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(4-methyl-3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 166415661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).