(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C26H21BrN4O2 — CID 44569736

IUPAC(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H21BrN4O2/c1-33-24-13-9-21(10-14-24)25(26(32)30-28-16-19-7-11-22(27)12-8-19)15-20-17-29-31(18-20)23-5-3-2-4-6-23/h2-18H,1H3,(H,30,32)/b25-15+,28-16+
InChIKeyCXAUBPZXSSIFKM-HDQOQCMRSA-N
MW501.38 g/mol
LogP5.33
Rot. Bonds7

About (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 44569736) has the molecular formula C26H21BrN4O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID44569736
Molecular FormulaC26H21BrN4O2
Molecular Weight501.38 g/mol
Exact Mass500.08
IUPAC Name(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H21BrN4O2/c1-33-24-13-9-21(10-14-24)25(26(32)30-28-16-19-7-11-22(27)12-8-19)15-20-17-29-31(18-20)23-5-3-2-4-6-23/h2-18H,1H3,(H,30,32)/b25-15+,28-16+
InChIKeyCXAUBPZXSSIFKM-HDQOQCMRSA-N
XLogP5.33
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 44569736) is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is COc1ccc(/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N/N=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CXAUBPZXSSIFKM-HDQOQCMRSA-N. The full InChI is InChI=1S/C26H21BrN4O2/c1-33-24-13-9-21(10-14-24)25(26(32)30-28-16-19-7-11-22(27)12-8-19)15-20-17-29-31(18-20)23-5-3-2-4-6-23/h2-18H,1H3,(H,30,32)/b25-15+,28-16+.
What are the key properties of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 501.38 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44569736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).