(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C18H18F2N2O3S — CID 9211914

IUPAC(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3S/c1-11-15(4-6-18(23)13-3-5-16(19)17(20)9-13)12(2)22(21-11)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3/b6-4+/t14-/m1/s1
InChIKeyWONVGLVSISQLNU-YVARQFDVSA-N
MW380.42 g/mol
LogP3.03
Rot. Bonds4

About (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 9211914) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID9211914
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3S/c1-11-15(4-6-18(23)13-3-5-16(19)17(20)9-13)12(2)22(21-11)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3/b6-4+/t14-/m1/s1
InChIKeyWONVGLVSISQLNU-YVARQFDVSA-N
XLogP3.03
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.03
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)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858
(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
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(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
(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
(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
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9211545
[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
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is WONVGLVSISQLNU-YVARQFDVSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-11-15(4-6-18(23)13-3-5-16(19)17(20)9-13)12(2)22(21-11)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3/b6-4+/t14-/m1/s1.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 9211914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).