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

C18H14BrFN4O — CID 1273633

IUPAC1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(F)cc1)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrFN4O/c19-15-5-1-14(2-6-15)12-24-10-9-17(23-24)18(25)22-21-11-13-3-7-16(20)8-4-13/h1-11H,12H2,(H,22,25)
InChIKeyZWHDIJZFFXDBEH-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.60
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1273633) has the molecular formula C18H14BrFN4O and a molecular weight of 401.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1273633
Molecular FormulaC18H14BrFN4O
Molecular Weight401.24 g/mol
Exact Mass400.03
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(F)cc1)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrFN4O/c19-15-5-1-14(2-6-15)12-24-10-9-17(23-24)18(25)22-21-11-13-3-7-16(20)8-4-13/h1-11H,12H2,(H,22,25)
InChIKeyZWHDIJZFFXDBEH-UHFFFAOYSA-N
XLogP3.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
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
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
CID 1271999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide (CID 1273633) is 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1ccc(F)cc1)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is ZWHDIJZFFXDBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O/c19-15-5-1-14(2-6-15)12-24-10-9-17(23-24)18(25)22-21-11-13-3-7-16(20)8-4-13/h1-11H,12H2,(H,22,25).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 401.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1273633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).