5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide

C13H15BrN4O — CID 82823681

IUPAC5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN4O/c1-8-11(12(15)16)13(18(2)17-8)19-7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H3,15,16)
InChIKeyBRCMTEMRHMLUHW-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.35
Rot. Bonds4

About 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide

5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 82823681) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID82823681
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN4O/c1-8-11(12(15)16)13(18(2)17-8)19-7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H3,15,16)
InChIKeyBRCMTEMRHMLUHW-UHFFFAOYSA-N
XLogP2.35
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazol-4-amine
CID 82828534
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
5-(3-hydroxypropoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752575
5-[(3-bromophenyl)methoxy]pyrazine-2-carboximidamide
CID 82824608
6-[(3-bromophenyl)methoxy]pyridine-3-carboximidamide
CID 82824834
5-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 55242716
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarboximidamide
CID 82823793
5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63750877
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide (CID 82823681) is 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1OCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is BRCMTEMRHMLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-11(12(15)16)13(18(2)17-8)19-7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H3,15,16).
What are the key properties of 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide?
5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 323.19 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 82823681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).