1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide

C22H17BrN4O — CID 1268464

IUPAC1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc2ccccc12)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C22H17BrN4O/c23-19-9-3-5-16(13-19)15-27-12-11-21(26-27)22(28)25-24-14-18-8-4-7-17-6-1-2-10-20(17)18/h1-14H,15H2,(H,25,28)
InChIKeyJBCKEZZGJBBIER-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.61
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide (PubChem CID 1268464) has the molecular formula C22H17BrN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
PubChem CID1268464
Molecular FormulaC22H17BrN4O
Molecular Weight433.31 g/mol
Exact Mass432.06
IUPAC Name1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc2ccccc12)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C22H17BrN4O/c23-19-9-3-5-16(13-19)15-27-12-11-21(26-27)22(28)25-24-14-18-8-4-7-17-6-1-2-10-20(17)18/h1-14H,15H2,(H,25,28)
InChIKeyJBCKEZZGJBBIER-UHFFFAOYSA-N
XLogP4.61
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 136858104
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
1-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268441
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
CID 4145229
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1275474
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide (CID 1268464) is 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide is O=C(NN=Cc1cccc2ccccc12)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide?
The InChIKey is JBCKEZZGJBBIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O/c23-19-9-3-5-16(13-19)15-27-12-11-21(26-27)22(28)25-24-14-18-8-4-7-17-6-1-2-10-20(17)18/h1-14H,15H2,(H,25,28).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide has a molecular weight of 433.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide is sourced from PubChem (CID 1268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).