methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate

C17H17BrFN3O3 — CID 86954051

IUPACmethyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C17H17BrFN3O3/c1-17(2,16(24)25-3)21-15(23)7-5-11-4-6-14(13(19)8-11)22-10-12(18)9-20-22/h4-10H,1-3H3,(H,21,23)/b7-5+
InChIKeyXAEGVDBVRSLKLD-FNORWQNLSA-N
MW410.24 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate

methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate (PubChem CID 86954051) has the molecular formula C17H17BrFN3O3 and a molecular weight of 410.24 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
PubChem CID86954051
Molecular FormulaC17H17BrFN3O3
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC Namemethyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C17H17BrFN3O3/c1-17(2,16(24)25-3)21-15(23)7-5-11-4-6-14(13(19)8-11)22-10-12(18)9-20-22/h4-10H,1-3H3,(H,21,23)/b7-5+
InChIKeyXAEGVDBVRSLKLD-FNORWQNLSA-N
XLogP2.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate 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-cyclopentylprop-2-enamide
CID 86953960
(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-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 86957582
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-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
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
N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
CID 86957386
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75878285
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75878290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate (CID 86954051) is methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate?
The InChIKey is XAEGVDBVRSLKLD-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17BrFN3O3/c1-17(2,16(24)25-3)21-15(23)7-5-11-4-6-14(13(19)8-11)22-10-12(18)9-20-22/h4-10H,1-3H3,(H,21,23)/b7-5+.
What are the key properties of methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate?
methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate has a molecular weight of 410.24 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 86954051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).