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

C19H16BrClN4O2 — CID 71833321

IUPAC4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16BrClN4O2/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)
InChIKeyDUMKNYBTLIZJOF-UHFFFAOYSA-N
MW447.72 g/mol
LogP4.18
Rot. Bonds6

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

4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 71833321) has the molecular formula C19H16BrClN4O2 and a molecular weight of 447.72 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID71833321
Molecular FormulaC19H16BrClN4O2
Molecular Weight447.72 g/mol
Exact Mass446.01
IUPAC Name4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16BrClN4O2/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)
InChIKeyDUMKNYBTLIZJOF-UHFFFAOYSA-N
XLogP4.18
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.18
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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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
3,4-dichloro-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 45055318
2-(4-bromophenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 45054335
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5437477
4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 6874539
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 3617616
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]benzamide
CID 6307220
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 19660274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (CID 71833321) is 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is DUMKNYBTLIZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O2/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).
What are the key properties of 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 447.72 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71833321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).