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

C19H16BrFN4O2 — CID 71833335

IUPAC4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyIQKPIPPSUPFEHY-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.66
Rot. Bonds6

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

4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 71833335) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID71833335
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyIQKPIPPSUPFEHY-UHFFFAOYSA-N
XLogP3.66
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.66
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-1-methyl-N'-[3-(3-thietanyloxy)benzylidene]-1H-pyrazole-5-carbohydrazide
CID 9564742
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
4-bromo-1,3-dimethyl-N'-(3-phenoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6874646
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
CID 6874103
4-bromo-1-methyl-N'-[3-(3-thietanyloxy)benzylidene]-1H-pyrazole-3-carbohydrazide
CID 9564740
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(4-methoxyphenyl)-ethyl]piperazin-1-yl}methanone
CID 24811073
4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 6874805
4-bromo-1-methyl-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145973703
4-fluoro-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 162642917
4-bromo-N'-(3-{[(2-furylmethyl)sulfanyl]methyl}-4-methoxybenzylidene)-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873496
N'-[4-(benzyloxy)-3-ethoxybenzylidene]-4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
CID 9617734
1-[2-Hydroxy-3-(4-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 75432748

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (CID 71833335) is 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NN=Cc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is IQKPIPPSUPFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c1-25-18(17(20)11-23-25)19(26)24-22-10-13-4-8-16(9-5-13)27-12-14-2-6-15(21)7-3-14/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 431.27 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71833335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).