(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C17H17ClN2O4S — CID 8832902

IUPAC(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C17H17ClN2O4S/c1-11-15(6-7-16(22)12-2-4-14(21)5-3-12)17(18)20(19-11)13-8-9-25(23,24)10-13/h2-7,13,21H,8-10H2,1H3/b7-6+/t13-/m0/s1
InChIKeyXXKADWHPAAHSAO-YBJDMEARSA-N
MW380.85 g/mol
LogP2.81
Rot. Bonds4

About (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 8832902) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID8832902
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C17H17ClN2O4S/c1-11-15(6-7-16(22)12-2-4-14(21)5-3-12)17(18)20(19-11)13-8-9-25(23,24)10-13/h2-7,13,21H,8-10H2,1H3/b7-6+/t13-/m0/s1
InChIKeyXXKADWHPAAHSAO-YBJDMEARSA-N
XLogP2.81
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2560486
(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
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582
N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9086826
(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)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
CID 8963724
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820993
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820992
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497049
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XXKADWHPAAHSAO-YBJDMEARSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-11-15(6-7-16(22)12-2-4-14(21)5-3-12)17(18)20(19-11)13-8-9-25(23,24)10-13/h2-7,13,21H,8-10H2,1H3/b7-6+/t13-/m0/s1.
What are the key properties of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 380.85 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8832902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).