3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide

C22H24IN3O — CID 11271413

IUPAC3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCC(C)CCc1ccccc1-c1ccccc1NC(=O)c1cn(C)nc1I
InChIInChI=1S/C22H24IN3O/c1-15(2)12-13-16-8-4-5-9-17(16)18-10-6-7-11-20(18)24-22(27)19-14-26(3)25-21(19)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)
InChIKeyJKGQJKWWRGULDK-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.53
Rot. Bonds6

About 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide

3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide (PubChem CID 11271413) has the molecular formula C22H24IN3O and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide
PubChem CID11271413
Molecular FormulaC22H24IN3O
Molecular Weight473.36 g/mol
Exact Mass473.10
IUPAC Name3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCC(C)CCc1ccccc1-c1ccccc1NC(=O)c1cn(C)nc1I
InChIInChI=1S/C22H24IN3O/c1-15(2)12-13-16-8-4-5-9-17(16)18-10-6-7-11-20(18)24-22(27)19-14-26(3)25-21(19)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)
InChIKeyJKGQJKWWRGULDK-UHFFFAOYSA-N
XLogP5.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide (CID 11271413) is 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide is CC(C)CCc1ccccc1-c1ccccc1NC(=O)c1cn(C)nc1I.
What is the InChIKey of 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is JKGQJKWWRGULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O/c1-15(2)12-13-16-8-4-5-9-17(16)18-10-6-7-11-20(18)24-22(27)19-14-26(3)25-21(19)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide?
3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 473.36 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-N-[2-[2-(3-methylbutyl)phenyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 11271413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).