(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C18H19ClN2O3S — CID 9184847

IUPAC(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-12-15(7-8-18(22)16-5-3-4-6-17(16)19)13(2)21(20-12)14-9-10-25(23,24)11-14/h3-8,14H,9-11H2,1-2H3/b8-7+/t14-/m0/s1
InChIKeyGSXCPJJMAIQKLN-NPQIQWPPSA-N
MW378.88 g/mol
LogP3.41
Rot. Bonds4

About (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 9184847) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID9184847
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-12-15(7-8-18(22)16-5-3-4-6-17(16)19)13(2)21(20-12)14-9-10-25(23,24)11-14/h3-8,14H,9-11H2,1-2H3/b8-7+/t14-/m0/s1
InChIKeyGSXCPJJMAIQKLN-NPQIQWPPSA-N
XLogP3.41
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-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)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
(E)-1-(2,5-dimethylfuran-3-yl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9034190
(E)-1-(2,4-dimethoxyphenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184736
(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
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858
(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
(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
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366741
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497946

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (CID 9184847) is (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccccc1Cl.
What is the InChIKey of (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is GSXCPJJMAIQKLN-NPQIQWPPSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-12-15(7-8-18(22)16-5-3-4-6-17(16)19)13(2)21(20-12)14-9-10-25(23,24)11-14/h3-8,14H,9-11H2,1-2H3/b8-7+/t14-/m0/s1.
What are the key properties of (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 378.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 9184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).