(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide

C17H17BrFN3O — CID 86953960

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)NC1CCCC1
InChIInChI=1S/C17H17BrFN3O/c18-13-10-20-22(11-13)16-7-5-12(9-15(16)19)6-8-17(23)21-14-3-1-2-4-14/h5-11,14H,1-4H2,(H,21,23)/b8-6+
InChIKeyLCWFWOMABBZAOY-SOFGYWHQSA-N
MW378.25 g/mol
LogP3.85
Rot. Bonds4

About (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide (PubChem CID 86953960) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
PubChem CID86953960
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)NC1CCCC1
InChIInChI=1S/C17H17BrFN3O/c18-13-10-20-22(11-13)16-7-5-12(9-15(16)19)6-8-17(23)21-14-3-1-2-4-14/h5-11,14H,1-4H2,(H,21,23)/b8-6+
InChIKeyLCWFWOMABBZAOY-SOFGYWHQSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-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
(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
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-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
CID 86954174
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide (CID 86953960) is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide is O=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)NC1CCCC1.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide?
The InChIKey is LCWFWOMABBZAOY-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17BrFN3O/c18-13-10-20-22(11-13)16-7-5-12(9-15(16)19)6-8-17(23)21-14-3-1-2-4-14/h5-11,14H,1-4H2,(H,21,23)/b8-6+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide?
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide has a molecular weight of 378.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 86953960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).