3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide

C21H19BrFN3O2 — CID 3272990

IUPAC3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(Br)c1)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C21H19BrFN3O2/c22-19-12-16(6-8-20(19)23)7-9-21(27)25-18-13-24-26(14-18)10-11-28-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,25,27)
InChIKeyWDVZSJGMCPHDMP-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.65
Rot. Bonds8

About 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide

3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 3272990) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID3272990
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(Br)c1)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C21H19BrFN3O2/c22-19-12-16(6-8-20(19)23)7-9-21(27)25-18-13-24-26(14-18)10-11-28-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,25,27)
InChIKeyWDVZSJGMCPHDMP-UHFFFAOYSA-N
XLogP4.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 3404846
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
CID 66525084
(Z)-3-(4-acetamidophenyl)-N-(1-propylpyrazol-4-yl)prop-2-enamide
CID 97359500
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7309764
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
(E)-3-(4-fluorophenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide
CID 19410926
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]acetamide
CID 3788448
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035
(E)-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19340508
7-methoxy-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-1-benzofuran-2-carboxamide
CID 4994962

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide (CID 3272990) is 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide is O=C(C=Cc1ccc(F)c(Br)c1)Nc1cnn(CCOCc2ccccc2)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is WDVZSJGMCPHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c22-19-12-16(6-8-20(19)23)7-9-21(27)25-18-13-24-26(14-18)10-11-28-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,25,27).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide?
3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 444.30 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3272990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).