1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C24H19BrN4O2 — CID 1268441

IUPAC1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Oc2ccccc2)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C24H19BrN4O2/c25-20-8-4-7-19(14-20)17-29-13-12-23(28-29)24(30)27-26-16-18-6-5-11-22(15-18)31-21-9-2-1-3-10-21/h1-16H,17H2,(H,27,30)
InChIKeyGUNQAMFGYNKYHF-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.25
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1268441) has the molecular formula C24H19BrN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1268441
Molecular FormulaC24H19BrN4O2
Molecular Weight475.35 g/mol
Exact Mass474.07
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Oc2ccccc2)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C24H19BrN4O2/c25-20-8-4-7-19(14-20)17-29-13-12-23(28-29)24(30)27-26-16-18-6-5-11-22(15-18)31-21-9-2-1-3-10-21/h1-16H,17H2,(H,27,30)
InChIKeyGUNQAMFGYNKYHF-UHFFFAOYSA-N
XLogP5.25
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.25
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

1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464
1-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 136858104
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
5-bromo-2-methoxy-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94836303
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1268441) is 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1cccc(Oc2ccccc2)c1)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is GUNQAMFGYNKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2/c25-20-8-4-7-19(14-20)17-29-13-12-23(28-29)24(30)27-26-16-18-6-5-11-22(15-18)31-21-9-2-1-3-10-21/h1-16H,17H2,(H,27,30).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 475.35 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1268441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).