(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one

C24H25N3O2S — CID 56570904

IUPAC(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C24H25N3O2S/c1-19-7-9-21(10-8-19)24-22(11-12-23(28)26-13-15-30(29)16-14-26)18-27(25-24)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyLLFPVNPNWFWRMD-VAWYXSNFSA-N
MW419.55 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one (PubChem CID 56570904) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
PubChem CID56570904
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C24H25N3O2S/c1-19-7-9-21(10-8-19)24-22(11-12-23(28)26-13-15-30(29)16-14-26)18-27(25-24)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyLLFPVNPNWFWRMD-VAWYXSNFSA-N
XLogP3.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 60607220
4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007832
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one (CID 56570904) is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCS(=O)CC2)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The InChIKey is LLFPVNPNWFWRMD-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-19-7-9-21(10-8-19)24-22(11-12-23(28)26-13-15-30(29)16-14-26)18-27(25-24)17-20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3/b12-11+.
What are the key properties of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one has a molecular weight of 419.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 56570904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).