3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

C13H13ClIN3O — CID 103734754

IUPAC3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H13ClIN3O/c1-7-12(8(2)18(3)17-7)16-13(19)9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H,16,19)
InChIKeyLNRWLSHDYQAFMK-UHFFFAOYSA-N
MW389.62 g/mol
LogP3.55
Rot. Bonds2

About 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 103734754) has the molecular formula C13H13ClIN3O and a molecular weight of 389.62 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
PubChem CID103734754
Molecular FormulaC13H13ClIN3O
Molecular Weight389.62 g/mol
Exact Mass388.98
IUPAC Name3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H13ClIN3O/c1-7-12(8(2)18(3)17-7)16-13(19)9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H,16,19)
InChIKeyLNRWLSHDYQAFMK-UHFFFAOYSA-N
XLogP3.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 53.55
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-chloro-N-(1,3-dimethylpyrazol-4-yl)-4-iodobenzamide
CID 113251749
3-chloro-4-iodo-N-(2,4,6-triiodophenyl)benzamide
CID 103221386
N-(4-amino-2,6-dimethylphenyl)-3-chloro-4-iodobenzamide
CID 103218767
3-chloro-N-(2,6-dimethyl-3-pyridinyl)-4-iodobenzamide
CID 113253959
N-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxamide
CID 35283696
5-amino-2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 61110943
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878
N-(2-amino-6-chlorophenyl)-3-chloro-4-iodobenzamide
CID 103218725
N-(6-amino-2,3-dimethylphenyl)-3-chloro-4-iodobenzamide
CID 103218671
3-chloro-4-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103736115
3-chloro-4-iodo-N-(1-methylpyrazol-4-yl)benzamide
CID 103734986
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 103734754) is 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1nn(C)c(C)c1NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The InChIKey is LNRWLSHDYQAFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3O/c1-7-12(8(2)18(3)17-7)16-13(19)9-4-5-11(15)10(14)6-9/h4-6H,1-3H3,(H,16,19).
What are the key properties of 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 389.62 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 103734754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).