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

C15H15BrFN3O — CID 19295855

IUPAC(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCCn1cc(Br)cn1
InChIInChI=1S/C15H15BrFN3O/c16-13-10-19-20(11-13)9-1-8-18-15(21)7-4-12-2-5-14(17)6-3-12/h2-7,10-11H,1,8-9H2,(H,18,21)/b7-4+
InChIKeySZJGLYQHIMRVLY-QPJJXVBHSA-N
MW352.21 g/mol
LogP3.00
Rot. Bonds6

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

(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 19295855) has the molecular formula C15H15BrFN3O and a molecular weight of 352.21 g/mol. Its IUPAC name is (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID19295855
Molecular FormulaC15H15BrFN3O
Molecular Weight352.21 g/mol
Exact Mass351.04
IUPAC Name(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCCn1cc(Br)cn1
InChIInChI=1S/C15H15BrFN3O/c16-13-10-19-20(11-13)9-1-8-18-15(21)7-4-12-2-5-14(17)6-3-12/h2-7,10-11H,1,8-9H2,(H,18,21)/b7-4+
InChIKeySZJGLYQHIMRVLY-QPJJXVBHSA-N
XLogP3.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19327964
4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7309764
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19581807
(E)-3-(4-fluorophenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide
CID 19410926
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
3-(4-fluorophenyl)-N-[4-(2-oxo-1-pyridinyl)butyl]prop-2-enamide
CID 103598831
(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide
CID 19295629
4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
CID 75469085
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
N-[2-(4-bromopyrazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 22208753
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide (CID 19295855) is (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCCn1cc(Br)cn1.
What is the InChIKey of (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is SZJGLYQHIMRVLY-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H15BrFN3O/c16-13-10-19-20(11-13)9-1-8-18-15(21)7-4-12-2-5-14(17)6-3-12/h2-7,10-11H,1,8-9H2,(H,18,21)/b7-4+.
What are the key properties of (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 352.21 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 19295855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).