3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide

C13H13FIN3O — CID 79765896

IUPAC3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2ccc(F)cc2I)n(C)n1
InChIInChI=1S/C13H13FIN3O/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14)6-10(11)15/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyDDHBJWTVTVQQTN-UHFFFAOYSA-N
MW373.17 g/mol
LogP2.98
Rot. Bonds3

About 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide

3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 79765896) has the molecular formula C13H13FIN3O and a molecular weight of 373.17 g/mol. Its IUPAC name is 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID79765896
Molecular FormulaC13H13FIN3O
Molecular Weight373.17 g/mol
Exact Mass373.01
IUPAC Name3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2ccc(F)cc2I)n(C)n1
InChIInChI=1S/C13H13FIN3O/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14)6-10(11)15/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyDDHBJWTVTVQQTN-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-4-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119916
N-(4-amino-2-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120705
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride
CID 116814053
5-amino-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121300
3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121495
N-(2-amino-5-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 112557417
N-(2-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119722
3-ethyl-N-(2-ethylsulfanylphenyl)-1-methylpyrazole-5-carboxamide
CID 131920585
3-ethyl-N-[2-(1-hydroxyethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 66119763
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide (CID 79765896) is 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2ccc(F)cc2I)n(C)n1.
What is the InChIKey of 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is DDHBJWTVTVQQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3O/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14)6-10(11)15/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide?
3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 373.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 79765896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).