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

C19H16Br2N4O2 — CID 1272024

IUPAC4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccccc1C=NNC(=O)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C19H16Br2N4O2/c1-27-17-5-3-2-4-14(17)10-22-23-19(26)18-16(21)12-25(24-18)11-13-6-8-15(20)9-7-13/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyRFVPTHDOPNRBOV-UHFFFAOYSA-N
MW492.17 g/mol
LogP4.23
Rot. Bonds6

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

4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1272024) has the molecular formula C19H16Br2N4O2 and a molecular weight of 492.17 g/mol. Its IUPAC name is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1272024
Molecular FormulaC19H16Br2N4O2
Molecular Weight492.17 g/mol
Exact Mass489.96
IUPAC Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccccc1C=NNC(=O)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C19H16Br2N4O2/c1-27-17-5-3-2-4-14(17)10-22-23-19(26)18-16(21)12-25(24-18)11-13-6-8-15(20)9-7-13/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyRFVPTHDOPNRBOV-UHFFFAOYSA-N
XLogP4.23
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.17
LogP ≤ 54.23
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-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1272024) is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1ccccc1C=NNC(=O)c1nn(Cc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is RFVPTHDOPNRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N4O2/c1-27-17-5-3-2-4-14(17)10-22-23-19(26)18-16(21)12-25(24-18)11-13-6-8-15(20)9-7-13/h2-10,12H,11H2,1H3,(H,23,26).
What are the key properties of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 492.17 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).