[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C17H23N3O5S — CID 9340877

IUPAC[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOC[C@H](C)OC(=O)/C(C#N)=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C17H23N3O5S/c1-11(9-24-4)25-17(21)14(8-18)7-16-12(2)19-20(13(16)3)15-5-6-26(22,23)10-15/h7,11,15H,5-6,9-10H2,1-4H3/b14-7+/t11-,15-/m0/s1
InChIKeyDGKDTKNUYNDEPS-KAJYVJLGSA-N
MW381.45 g/mol
LogP1.34
Rot. Bonds6

About [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 9340877) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID9340877
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOC[C@H](C)OC(=O)/C(C#N)=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C17H23N3O5S/c1-11(9-24-4)25-17(21)14(8-18)7-16-12(2)19-20(13(16)3)15-5-6-26(22,23)10-15/h7,11,15H,5-6,9-10H2,1-4H3/b14-7+/t11-,15-/m0/s1
InChIKeyDGKDTKNUYNDEPS-KAJYVJLGSA-N
XLogP1.34
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776
(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9211545
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366741
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336085
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 11934444
(4-amino-3-cyano-2-oxopent-3-enyl) 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4831645
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
(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
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 9340877) is [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is COC[C@H](C)OC(=O)/C(C#N)=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DGKDTKNUYNDEPS-KAJYVJLGSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(9-24-4)25-17(21)14(8-18)7-16-12(2)19-20(13(16)3)15-5-6-26(22,23)10-15/h7,11,15H,5-6,9-10H2,1-4H3/b14-7+/t11-,15-/m0/s1.
What are the key properties of [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 381.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 9340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).