(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide

C20H23Cl2N3O3S — CID 92519358

IUPAC(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23Cl2N3O3S/c1-3-24(17-10-11-29(27,28)13-17)19(26)9-8-18-14(2)23-25(20(18)22)12-15-4-6-16(21)7-5-15/h4-9,17H,3,10-13H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyACMGHQGQAQUDCN-IJDCCNJMSA-N
MW456.40 g/mol
LogP3.60
Rot. Bonds6

About (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide

(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide (PubChem CID 92519358) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
PubChem CID92519358
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23Cl2N3O3S/c1-3-24(17-10-11-29(27,28)13-17)19(26)9-8-18-14(2)23-25(20(18)22)12-15-4-6-16(21)7-5-15/h4-9,17H,3,10-13H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyACMGHQGQAQUDCN-IJDCCNJMSA-N
XLogP3.60
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.60
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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Related Compounds

N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 55507559
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18268559
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 55343601
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 76871043
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide (CID 92519358) is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide is CCN(C(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide?
The InChIKey is ACMGHQGQAQUDCN-IJDCCNJMSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-3-24(17-10-11-29(27,28)13-17)19(26)9-8-18-14(2)23-25(20(18)22)12-15-4-6-16(21)7-5-15/h4-9,17H,3,10-13H2,1-2H3/b9-8+/t17-/m0/s1.
What are the key properties of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide?
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide has a molecular weight of 456.40 g/mol, XLogP of 3.60, 6 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-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 92519358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).