(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

C17H17BrFN3O3S — CID 86953976

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H17BrFN3O3S/c1-17(6-7-26(24,25)11-17)21-16(23)5-3-12-2-4-15(14(19)8-12)22-10-13(18)9-20-22/h2-5,8-10H,6-7,11H2,1H3,(H,21,23)/b5-3+
InChIKeyIATPSIJHGRRLLT-HWKANZROSA-N
MW442.31 g/mol
LogP2.48
Rot. Bonds4

About (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 86953976) has the molecular formula C17H17BrFN3O3S and a molecular weight of 442.31 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID86953976
Molecular FormulaC17H17BrFN3O3S
Molecular Weight442.31 g/mol
Exact Mass441.02
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H17BrFN3O3S/c1-17(6-7-26(24,25)11-17)21-16(23)5-3-12-2-4-15(14(19)8-12)22-10-13(18)9-20-22/h2-5,8-10H,6-7,11H2,1H3,(H,21,23)/b5-3+
InChIKeyIATPSIJHGRRLLT-HWKANZROSA-N
XLogP2.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
CID 86953960
methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
CID 86954051
5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
CID 86954180
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 86957582
N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
CID 86957386
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
CID 86954174
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 18155683
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75878285

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 86953976) is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is CC1(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is IATPSIJHGRRLLT-HWKANZROSA-N. The full InChI is InChI=1S/C17H17BrFN3O3S/c1-17(6-7-26(24,25)11-17)21-16(23)5-3-12-2-4-15(14(19)8-12)22-10-13(18)9-20-22/h2-5,8-10H,6-7,11H2,1H3,(H,21,23)/b5-3+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 442.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 86953976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).