1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C20H19BrN4O2 — CID 1273570

IUPAC1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H19BrN4O2/c1-2-27-18-9-5-15(6-10-18)13-22-23-20(26)19-11-12-25(24-19)14-16-3-7-17(21)8-4-16/h3-13H,2,14H2,1H3,(H,23,26)
InChIKeyGWKVNNRKDUHYBT-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.86
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1273570) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1273570
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H19BrN4O2/c1-2-27-18-9-5-15(6-10-18)13-22-23-20(26)19-11-12-25(24-19)14-16-3-7-17(21)8-4-16/h3-13H,2,14H2,1H3,(H,23,26)
InChIKeyGWKVNNRKDUHYBT-UHFFFAOYSA-N
XLogP3.86
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.86
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-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 51388939
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499685
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
5-bromo-N-[(4-ethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 932602
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
N-[(4-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 760521
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1273570) is 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2ccn(Cc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is GWKVNNRKDUHYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c1-2-27-18-9-5-15(6-10-18)13-22-23-20(26)19-11-12-25(24-19)14-16-3-7-17(21)8-4-16/h3-13H,2,14H2,1H3,(H,23,26).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1273570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).