3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide

C22H22BrN3O — CID 1322616

IUPAC3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN3O/c1-3-25(4-2)21(27)14-13-18-16-26(20-11-6-5-7-12-20)24-22(18)17-9-8-10-19(23)15-17/h5-16H,3-4H2,1-2H3
InChIKeyFBHQCWMOKSPLJM-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.18
Rot. Bonds6

About 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide

3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide (PubChem CID 1322616) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide
PubChem CID1322616
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN3O/c1-3-25(4-2)21(27)14-13-18-16-26(20-11-6-5-7-12-20)24-22(18)17-9-8-10-19(23)15-17/h5-16H,3-4H2,1-2H3
InChIKeyFBHQCWMOKSPLJM-UHFFFAOYSA-N
XLogP5.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-diethyl-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 175921342
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 1306988
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-N-butyl-N-ethyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35744788
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
1,3-bis(3-bromophenyl)pyrazole-4-carbaldehyde
CID 43542676
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
(Z)-1-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014497
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide?
The IUPAC name of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide (CID 1322616) is 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide?
The InChIKey is FBHQCWMOKSPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-3-25(4-2)21(27)14-13-18-16-26(20-11-6-5-7-12-20)24-22(18)17-9-8-10-19(23)15-17/h5-16H,3-4H2,1-2H3.
What are the key properties of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide?
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide has a molecular weight of 424.34 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 1322616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).