N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide

C19H16BrFN4O2 — CID 6886997

IUPACN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2F)cc1Cn1cc(Br)cn1
InChIInChI=1S/C19H16BrFN4O2/c1-27-18-7-6-13(8-14(18)11-25-12-15(20)10-23-25)9-22-24-19(26)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyBKNMQZGQKAUXBE-LSFURLLWSA-N
MW431.27 g/mol
LogP3.61
Rot. Bonds6

About N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide

N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide (PubChem CID 6886997) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide
PubChem CID6886997
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC NameN-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2F)cc1Cn1cc(Br)cn1
InChIInChI=1S/C19H16BrFN4O2/c1-27-18-7-6-13(8-14(18)11-25-12-15(20)10-23-25)9-22-24-19(26)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyBKNMQZGQKAUXBE-LSFURLLWSA-N
XLogP3.61
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide?
The IUPAC name of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide (CID 6886997) is N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide?
The canonical SMILES for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide is COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1Cn1cc(Br)cn1.
What is the InChIKey of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide?
The InChIKey is BKNMQZGQKAUXBE-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c1-27-18-7-6-13(8-14(18)11-25-12-15(20)10-23-25)9-22-24-19(26)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+.
What are the key properties of N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide?
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide has a molecular weight of 431.27 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 6886997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).