3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

C20H20IN3O — CID 22781791

IUPAC3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C20H20IN3O/c1-13-19(14(2)24(3)23-13)11-15-7-9-18(10-8-15)22-20(25)16-5-4-6-17(21)12-16/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyVBWVNDAHVWBTRU-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.48
Rot. Bonds4

About 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (PubChem CID 22781791) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
PubChem CID22781791
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C20H20IN3O/c1-13-19(14(2)24(3)23-13)11-15-7-9-18(10-8-15)22-20(25)16-5-4-6-17(21)12-16/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyVBWVNDAHVWBTRU-UHFFFAOYSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.48
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

3-propan-2-yloxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629323
4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629363
2-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959378
2,2-dimethyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959383
5-chloro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 19631270
3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
CID 22782589
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
CID 19630327
2-phenoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
CID 959425
3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 23100728
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
N-(2-aminoethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 84613589

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (CID 22781791) is 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The InChIKey is VBWVNDAHVWBTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O/c1-13-19(14(2)24(3)23-13)11-15-7-9-18(10-8-15)22-20(25)16-5-4-6-17(21)12-16/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide has a molecular weight of 445.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 22781791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).