N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C14H17BrN4O — CID 104814558

IUPACN-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(N)c(C)cc2Br)n(C)n1
InChIInChI=1S/C14H17BrN4O/c1-4-9-6-13(19(3)18-9)14(20)17-12-7-11(16)8(2)5-10(12)15/h5-7H,4,16H2,1-3H3,(H,17,20)
InChIKeyDCWDEYKQSUHXIT-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.89
Rot. Bonds3

About N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 104814558) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID104814558
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC NameN-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(N)c(C)cc2Br)n(C)n1
InChIInChI=1S/C14H17BrN4O/c1-4-9-6-13(19(3)18-9)14(20)17-12-7-11(16)8(2)5-10(12)15/h5-7H,4,16H2,1-3H3,(H,17,20)
InChIKeyDCWDEYKQSUHXIT-UHFFFAOYSA-N
XLogP2.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121522
N-(2-amino-5-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 112557417
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
N-(2-amino-4-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119916
3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121495
N-(4-amino-2-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120705
N-(2-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119722
N-(6-amino-1,3-benzodioxol-5-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122267
5-amino-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121300
N-(3-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120952
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 83210635

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 104814558) is N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2cc(N)c(C)cc2Br)n(C)n1.
What is the InChIKey of N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is DCWDEYKQSUHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-4-9-6-13(19(3)18-9)14(20)17-12-7-11(16)8(2)5-10(12)15/h5-7H,4,16H2,1-3H3,(H,17,20).
What are the key properties of N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 104814558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).