[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C21H25N3O5S — CID 6294028

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O5S/c1-15-19(16(2)24(22-15)17-7-5-4-6-8-17)9-10-21(26)29-13-20(25)23(3)18-11-12-30(27,28)14-18/h4-10,18H,11-14H2,1-3H3/b10-9+
InChIKeyPKUPOHFWSDYWBL-MDZDMXLPSA-N
MW431.51 g/mol
LogP1.69
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 6294028) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID6294028
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O5S/c1-15-19(16(2)24(22-15)17-7-5-4-6-8-17)9-10-21(26)29-13-20(25)23(3)18-11-12-30(27,28)14-18/h4-10,18H,11-14H2,1-3H3/b10-9+
InChIKeyPKUPOHFWSDYWBL-MDZDMXLPSA-N
XLogP1.69
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 6294028) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PKUPOHFWSDYWBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-19(16(2)24(22-15)17-7-5-4-6-8-17)9-10-21(26)29-13-20(25)23(3)18-11-12-30(27,28)14-18/h4-10,18H,11-14H2,1-3H3/b10-9+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 431.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6294028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).