4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

C18H13BrClN5O3 — CID 1271971

IUPAC4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H13BrClN5O3/c19-16-11-24(10-12-4-6-15(7-5-12)25(27)28)23-17(16)18(26)22-21-9-13-2-1-3-14(20)8-13/h1-9,11H,10H2,(H,22,26)
InChIKeyDQGAWLJRMJDZMQ-UHFFFAOYSA-N
MW462.69 g/mol
LogP4.02
Rot. Bonds6

About 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 1271971) has the molecular formula C18H13BrClN5O3 and a molecular weight of 462.69 g/mol. Its IUPAC name is 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID1271971
Molecular FormulaC18H13BrClN5O3
Molecular Weight462.69 g/mol
Exact Mass460.99
IUPAC Name4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H13BrClN5O3/c19-16-11-24(10-12-4-6-15(7-5-12)25(27)28)23-17(16)18(26)22-21-9-13-2-1-3-14(20)8-13/h1-9,11H,10H2,(H,22,26)
InChIKeyDQGAWLJRMJDZMQ-UHFFFAOYSA-N
XLogP4.02
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3897048
4-bromo-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 135788525
4-bromo-N-[(4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275370
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3950946
N-[(3-chlorophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 5048293
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499600
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 1271971) is 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1cccc(Cl)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is DQGAWLJRMJDZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5O3/c19-16-11-24(10-12-4-6-15(7-5-12)25(27)28)23-17(16)18(26)22-21-9-13-2-1-3-14(20)8-13/h1-9,11H,10H2,(H,22,26).
What are the key properties of 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 462.69 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1271971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).