N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide

C17H12Cl2IN3O — CID 11454250

IUPACN-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(I)n1
InChIInChI=1S/C17H12Cl2IN3O/c1-23-9-12(16(20)22-23)17(24)21-15-5-3-2-4-11(15)10-6-7-13(18)14(19)8-10/h2-9H,1H3,(H,21,24)
InChIKeyYVHLSGIULLNYCW-UHFFFAOYSA-N
MW472.11 g/mol
LogP5.25
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide

N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide (PubChem CID 11454250) has the molecular formula C17H12Cl2IN3O and a molecular weight of 472.11 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide
PubChem CID11454250
Molecular FormulaC17H12Cl2IN3O
Molecular Weight472.11 g/mol
Exact Mass470.94
IUPAC NameN-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(I)n1
InChIInChI=1S/C17H12Cl2IN3O/c1-23-9-12(16(20)22-23)17(24)21-15-5-3-2-4-11(15)10-6-7-13(18)14(19)8-10/h2-9H,1H3,(H,21,24)
InChIKeyYVHLSGIULLNYCW-UHFFFAOYSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.11
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide (CID 11454250) is N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(I)n1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide?
The InChIKey is YVHLSGIULLNYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2IN3O/c1-23-9-12(16(20)22-23)17(24)21-15-5-3-2-4-11(15)10-6-7-13(18)14(19)8-10/h2-9H,1H3,(H,21,24).
What are the key properties of N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide?
N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide has a molecular weight of 472.11 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 11454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).