(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

C17H14BrFN4OS — CID 86954194

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
SMILESCc1ncsc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C17H14BrFN4OS/c1-11-16(25-10-21-11)8-20-17(24)5-3-12-2-4-15(14(19)6-12)23-9-13(18)7-22-23/h2-7,9-10H,8H2,1H3,(H,20,24)/b5-3+
InChIKeyOWDGSUUCIZJKBC-HWKANZROSA-N
MW421.30 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide (PubChem CID 86954194) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
PubChem CID86954194
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
SMILESCc1ncsc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C17H14BrFN4OS/c1-11-16(25-10-21-11)8-20-17(24)5-3-12-2-4-15(14(19)6-12)23-9-13(18)7-22-23/h2-7,9-10H,8H2,1H3,(H,20,24)/b5-3+
InChIKeyOWDGSUUCIZJKBC-HWKANZROSA-N
XLogP3.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 99804528
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-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
4-bromo-2-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63283747
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19295855

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide (CID 86954194) is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide is Cc1ncsc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
The InChIKey is OWDGSUUCIZJKBC-HWKANZROSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-11-16(25-10-21-11)8-20-17(24)5-3-12-2-4-15(14(19)6-12)23-9-13(18)7-22-23/h2-7,9-10H,8H2,1H3,(H,20,24)/b5-3+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide?
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide has a molecular weight of 421.30 g/mol, XLogP of 3.87, 5 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-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 86954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).