(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C20H18BrN3O — CID 26719106

IUPAC(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-17(15(2)24(23-14)16-8-4-3-5-9-16)12-13-20(25)22-19-11-7-6-10-18(19)21/h3-13H,1-2H3,(H,22,25)/b13-12+
InChIKeyVFYPSKTVXPTFHL-OUKQBFOZSA-N
MW396.29 g/mol
LogP4.90
Rot. Bonds4

About (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 26719106) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID26719106
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-17(15(2)24(23-14)16-8-4-3-5-9-16)12-13-20(25)22-19-11-7-6-10-18(19)21/h3-13H,1-2H3,(H,22,25)/b13-12+
InChIKeyVFYPSKTVXPTFHL-OUKQBFOZSA-N
XLogP4.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 26719106) is (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccccc1Br.
What is the InChIKey of (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VFYPSKTVXPTFHL-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-14-17(15(2)24(23-14)16-8-4-3-5-9-16)12-13-20(25)22-19-11-7-6-10-18(19)21/h3-13H,1-2H3,(H,22,25)/b13-12+.
What are the key properties of (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 396.29 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 26719106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).