N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide

C15H25N3O3S — CID 127265750

IUPACN-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
SMILESCc1c(C=CC(=O)N(CCS(C)(=O)=O)C(C)(C)C)cnn1C
InChIInChI=1S/C15H25N3O3S/c1-12-13(11-16-17(12)5)7-8-14(19)18(15(2,3)4)9-10-22(6,20)21/h7-8,11H,9-10H2,1-6H3
InChIKeyAHDILSVTRPIFNB-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.41
Rot. Bonds5

About N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide

N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide (PubChem CID 127265750) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
PubChem CID127265750
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
SMILESCc1c(C=CC(=O)N(CCS(C)(=O)=O)C(C)(C)C)cnn1C
InChIInChI=1S/C15H25N3O3S/c1-12-13(11-16-17(12)5)7-8-14(19)18(15(2,3)4)9-10-22(6,20)21/h7-8,11H,9-10H2,1-6H3
InChIKeyAHDILSVTRPIFNB-UHFFFAOYSA-N
XLogP1.41
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.41
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-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide?
The IUPAC name of N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide (CID 127265750) is N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide.
What is the SMILES notation for N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide?
The canonical SMILES for N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide is Cc1c(C=CC(=O)N(CCS(C)(=O)=O)C(C)(C)C)cnn1C.
What is the InChIKey of N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide?
The InChIKey is AHDILSVTRPIFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-12-13(11-16-17(12)5)7-8-14(19)18(15(2,3)4)9-10-22(6,20)21/h7-8,11H,9-10H2,1-6H3.
What are the key properties of N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide?
N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide has a molecular weight of 327.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide is sourced from PubChem (CID 127265750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).