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

C19H16BrN5O4 — CID 1275518

IUPAC4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C19H16BrN5O4/c1-29-16-8-4-13(5-9-16)10-21-22-19(26)18-17(20)12-24(23-18)11-14-2-6-15(7-3-14)25(27)28/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyKCPUUOKWJGEAAD-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.37
Rot. Bonds7

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

4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 1275518) has the molecular formula C19H16BrN5O4 and a molecular weight of 458.27 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID1275518
Molecular FormulaC19H16BrN5O4
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC Name4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1
InChIInChI=1S/C19H16BrN5O4/c1-29-16-8-4-13(5-9-16)10-21-22-19(26)18-17(20)12-24(23-18)11-14-2-6-15(7-3-14)25(27)28/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyKCPUUOKWJGEAAD-UHFFFAOYSA-N
XLogP3.37
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 1275518) is 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is COc1ccc(C=NNC(=O)c2nn(Cc3ccc([N+](=O)[O-])cc3)cc2Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is KCPUUOKWJGEAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4/c1-29-16-8-4-13(5-9-16)10-21-22-19(26)18-17(20)12-24(23-18)11-14-2-6-15(7-3-14)25(27)28/h2-10,12H,11H2,1H3,(H,22,26).
What are the key properties of 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1275518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).