3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

C25H19BrFN5O2 — CID 51060875

IUPAC3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H19BrFN5O2/c26-20-6-4-5-18(13-20)25(34)28-15-23(33)30-29-14-19-16-32(22-7-2-1-3-8-22)31-24(19)17-9-11-21(27)12-10-17/h1-14,16H,15H2,(H,28,34)(H,30,33)/b29-14+
InChIKeyTULSMVJOBCWWOS-IPPBACCNSA-N
MW520.36 g/mol
LogP4.32
Rot. Bonds7

About 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 51060875) has the molecular formula C25H19BrFN5O2 and a molecular weight of 520.36 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID51060875
Molecular FormulaC25H19BrFN5O2
Molecular Weight520.36 g/mol
Exact Mass519.07
IUPAC Name3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H19BrFN5O2/c26-20-6-4-5-18(13-20)25(34)28-15-23(33)30-29-14-19-16-32(22-7-2-1-3-8-22)31-24(19)17-9-11-21(27)12-10-17/h1-14,16H,15H2,(H,28,34)(H,30,33)/b29-14+
InChIKeyTULSMVJOBCWWOS-IPPBACCNSA-N
XLogP4.32
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 51060875) is 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is TULSMVJOBCWWOS-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19BrFN5O2/c26-20-6-4-5-18(13-20)25(34)28-15-23(33)30-29-14-19-16-32(22-7-2-1-3-8-22)31-24(19)17-9-11-21(27)12-10-17/h1-14,16H,15H2,(H,28,34)(H,30,33)/b29-14+.
What are the key properties of 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 520.36 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 51060875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).