N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide

C17H16Cl2IN5O — CID 19476051

About N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476051) has the molecular formula C17H16Cl2IN5O and a molecular weight of 504.16 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
• PubChem CID: 19476051
• Molecular Formula: C17H16Cl2IN5O
• Molecular Weight: 504.16 g/mol
• Exact Mass: 502.98
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1c(I)cnn1C
• InChI: InChI=1S/C17H16Cl2IN5O/c1-9-15(22-17(26)16-14(20)7-21-24(16)3)10(2)25(23-9)8-11-4-5-12(18)6-13(11)19/h4-7H,8H2,1-3H3,(H,22,26)
• InChIKey: PXELWYCXNPVKCJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.16
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476051) is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1c(I)cnn1C.

What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?

The InChIKey is PXELWYCXNPVKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2IN5O/c1-9-15(22-17(26)16-14(20)7-21-24(16)3)10(2)25(23-9)8-11-4-5-12(18)6-13(11)19/h4-7H,8H2,1-3H3,(H,22,26).

What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 504.16 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).