(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one

C21H19ClN2O3S — CID 8855690

IUPAC(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H19ClN2O3S/c1-14-19(21(22)24(23-14)18-10-11-28(26,27)13-18)8-9-20(25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12,18H,10-11,13H2,1H3/b9-8+/t18-/m0/s1
InChIKeyCSWHAPYUDXJVSO-BLGFXRMMSA-N
MW414.91 g/mol
LogP4.25
Rot. Bonds4

About (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 8855690) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID8855690
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H19ClN2O3S/c1-14-19(21(22)24(23-14)18-10-11-28(26,27)13-18)8-9-20(25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12,18H,10-11,13H2,1H3/b9-8+/t18-/m0/s1
InChIKeyCSWHAPYUDXJVSO-BLGFXRMMSA-N
XLogP4.25
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211914
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2560486
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497351
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6267712
(E)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9086826
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
CID 8963724

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one (CID 8855690) is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is CSWHAPYUDXJVSO-BLGFXRMMSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-14-19(21(22)24(23-14)18-10-11-28(26,27)13-18)8-9-20(25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12,18H,10-11,13H2,1H3/b9-8+/t18-/m0/s1.
What are the key properties of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 414.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 8855690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).