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

C19H21BrFN3O3 — CID 86954174

IUPACmethyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
SMILESCCN(CC(C)C(=O)OC)C(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C19H21BrFN3O3/c1-4-23(11-13(2)19(26)27-3)18(25)8-6-14-5-7-17(16(21)9-14)24-12-15(20)10-22-24/h5-10,12-13H,4,11H2,1-3H3/b8-6+
InChIKeyUSABEKASLKZCBD-SOFGYWHQSA-N
MW438.30 g/mol
LogP3.44
Rot. Bonds7

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

methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate (PubChem CID 86954174) has the molecular formula C19H21BrFN3O3 and a molecular weight of 438.30 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
PubChem CID86954174
Molecular FormulaC19H21BrFN3O3
Molecular Weight438.30 g/mol
Exact Mass437.08
IUPAC Namemethyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
SMILESCCN(CC(C)C(=O)OC)C(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C19H21BrFN3O3/c1-4-23(11-13(2)19(26)27-3)18(25)8-6-14-5-7-17(16(21)9-14)24-12-15(20)10-22-24/h5-10,12-13H,4,11H2,1-3H3/b8-6+
InChIKeyUSABEKASLKZCBD-SOFGYWHQSA-N
XLogP3.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.44
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

methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
CID 86954051
(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-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
(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-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
CID 86954180
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-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
(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-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
4-(4-bromopyrazol-1-yl)-3-fluoroaniline;hydrochloride
CID 90482951

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate (CID 86954174) is methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate is CCN(CC(C)C(=O)OC)C(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate?
The InChIKey is USABEKASLKZCBD-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21BrFN3O3/c1-4-23(11-13(2)19(26)27-3)18(25)8-6-14-5-7-17(16(21)9-14)24-12-15(20)10-22-24/h5-10,12-13H,4,11H2,1-3H3/b8-6+.
What are the key properties of methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate?
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate has a molecular weight of 438.30 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate is sourced from PubChem (CID 86954174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).