1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C19H17BrN4O2 — CID 5499644

IUPAC1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccccc1/C=N\NC(=O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H17BrN4O2/c1-26-18-5-3-2-4-15(18)12-21-22-19(25)17-10-11-24(23-17)13-14-6-8-16(20)9-7-14/h2-12H,13H2,1H3,(H,22,25)/b21-12-
InChIKeyQBLSZWYZTBJTQZ-MTJSOVHGSA-N
MW413.28 g/mol
LogP3.47
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 5499644) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID5499644
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccccc1/C=N\NC(=O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H17BrN4O2/c1-26-18-5-3-2-4-15(18)12-21-22-19(25)17-10-11-24(23-17)13-14-6-8-16(20)9-7-14/h2-12H,13H2,1H3,(H,22,25)/b21-12-
InChIKeyQBLSZWYZTBJTQZ-MTJSOVHGSA-N
XLogP3.47
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.47
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

4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 5499644) is 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1ccccc1/C=N\NC(=O)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is QBLSZWYZTBJTQZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-26-18-5-3-2-4-15(18)12-21-22-19(25)17-10-11-24(23-17)13-14-6-8-16(20)9-7-14/h2-12H,13H2,1H3,(H,22,25)/b21-12-.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 413.28 g/mol, XLogP of 3.47, 6 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-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5499644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).