N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide

C31H31N3O3S — CID 3370950

IUPACN-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C31H31N3O3S/c1-2-24-13-15-25(16-14-24)21-33(29-19-20-38(36,37)23-29)30(35)18-17-27-22-34(28-11-7-4-8-12-28)32-31(27)26-9-5-3-6-10-26/h3-18,22,29H,2,19-21,23H2,1H3
InChIKeyMAWOORUUGDHQGX-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.33
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide

N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide (PubChem CID 3370950) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
PubChem CID3370950
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C31H31N3O3S/c1-2-24-13-15-25(16-14-24)21-33(29-19-20-38(36,37)23-29)30(35)18-17-27-22-34(28-11-7-4-8-12-28)32-31(27)26-9-5-3-6-10-26/h3-18,22,29H,2,19-21,23H2,1H3
InChIKeyMAWOORUUGDHQGX-UHFFFAOYSA-N
XLogP5.33
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.33
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

(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244285
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18879909
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 9167966
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6291320
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4621427

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide (CID 3370950) is N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide is CCc1ccc(CN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide?
The InChIKey is MAWOORUUGDHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-2-24-13-15-25(16-14-24)21-33(29-19-20-38(36,37)23-29)30(35)18-17-27-22-34(28-11-7-4-8-12-28)32-31(27)26-9-5-3-6-10-26/h3-18,22,29H,2,19-21,23H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide?
N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide has a molecular weight of 525.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 3370950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).