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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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).