4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

C12H10BrFN4O — CID 1225347

IUPAC4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C12H10BrFN4O/c1-18-11(10(13)7-16-18)12(19)17-15-6-8-3-2-4-9(14)5-8/h2-7H,1H3,(H,17,19)
InChIKeyFIBHFUIXZIVOPH-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.09
Rot. Bonds3

About 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 1225347) has the molecular formula C12H10BrFN4O and a molecular weight of 325.14 g/mol. Its IUPAC name is 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID1225347
Molecular FormulaC12H10BrFN4O
Molecular Weight325.14 g/mol
Exact Mass324.00
IUPAC Name4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C12H10BrFN4O/c1-18-11(10(13)7-16-18)12(19)17-15-6-8-3-2-4-9(14)5-8/h2-7H,1H3,(H,17,19)
InChIKeyFIBHFUIXZIVOPH-UHFFFAOYSA-N
XLogP2.09
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.09
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

4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 6874539
4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 136678562
4-chloro-1-methyl-N-[(3-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 831864
4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5434440
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
4-bromo-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
CID 71833321
N-[(3-fluorophenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 947874
N-[(3-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5105214
N-[(3-fluorophenyl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 841340
3-fluoro-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5412010
N-[(Z)-(3-fluorophenyl)methylideneamino]-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5432280
4-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475123

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 1225347) is 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NN=Cc1cccc(F)c1.
What is the InChIKey of 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is FIBHFUIXZIVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O/c1-18-11(10(13)7-16-18)12(19)17-15-6-8-3-2-4-9(14)5-8/h2-7H,1H3,(H,17,19).
What are the key properties of 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 325.14 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1225347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).