5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide

C12H12BrClN4O — CID 63750877

IUPAC5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(14)5-8(9)13/h3-5H,1-2H3,(H3,15,16)
InChIKeyDNTRXJBWOOFQEV-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.22
Rot. Bonds3

About 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide

5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 63750877) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID63750877
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(14)5-8(9)13/h3-5H,1-2H3,(H3,15,16)
InChIKeyDNTRXJBWOOFQEV-UHFFFAOYSA-N
XLogP3.22
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.22
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-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
2-(2-bromo-4-chlorophenoxy)-4,6-dimethylpyridine-3-carboximidamide
CID 61176543
5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
1,3-dimethyl-5-(5-methyl-2-propan-2-ylphenoxy)pyrazole-4-carboximidamide
CID 63750716
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752579
4-(2-bromo-4-chlorophenoxy)pyridine-2-carboximidamide
CID 55157438
5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82823681
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-(3-hydroxypropoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752575

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 63750877) is 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Cl)cc1Br.
What is the InChIKey of 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is DNTRXJBWOOFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(14)5-8(9)13/h3-5H,1-2H3,(H3,15,16).
What are the key properties of 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 343.61 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 63750877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).