4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide

C19H16BrFN4O2 — CID 19578407

IUPAC4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26)/b22-10+
InChIKeyIQKPIPPSUPFEHY-LSHDLFTRSA-N
MW431.27 g/mol
LogP3.66
Rot. Bonds6

About 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 19578407) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID19578407
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26)/b22-10+
InChIKeyIQKPIPPSUPFEHY-LSHDLFTRSA-N
XLogP3.66
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 ≤ 53.66
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 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (CID 19578407) is 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is IQKPIPPSUPFEHY-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26)/b22-10+.
What are the key properties of 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 431.27 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19578407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).