N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C21H18Cl2N6O3S — CID 19494890

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494890) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 19494890
• Molecular Formula: C21H18Cl2N6O3S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1
• InChI: InChI=1S/C21H18Cl2N6O3S/c1-12-20(13(2)28(26-12)10-16-17(22)4-3-5-18(16)23)25-21(30)19-6-14(11-33-19)8-27-9-15(7-24-27)29(31)32/h3-7,9,11H,8,10H2,1-2H3,(H,25,30)
• InChIKey: OTDOKHLMVAOBGX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494890) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The InChIKey is OTDOKHLMVAOBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c1-12-20(13(2)28(26-12)10-16-17(22)4-3-5-18(16)23)25-21(30)19-6-14(11-33-19)8-27-9-15(7-24-27)29(31)32/h3-7,9,11H,8,10H2,1-2H3,(H,25,30).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 505.39 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).