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

C20H16Cl2N6O3S — CID 19494971

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

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494971) has the molecular formula C20H16Cl2N6O3S and a molecular weight of 491.36 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 19494971
• Molecular Formula: C20H16Cl2N6O3S
• Molecular Weight: 491.36 g/mol
• Exact Mass: 490.04
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)nn1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H16Cl2N6O3S/c1-12-4-19(25-27(12)9-14-2-3-15(21)6-17(14)22)24-20(29)18-5-13(11-32-18)8-26-10-16(7-23-26)28(30)31/h2-7,10-11H,8-9H2,1H3,(H,24,25,29)
• InChIKey: QQAWZRUPFCHSBC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.36
LogP ≤ 5	5.01
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-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494971) is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)nn1Cc1ccc(Cl)cc1Cl.

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

The InChIKey is QQAWZRUPFCHSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O3S/c1-12-4-19(25-27(12)9-14-2-3-15(21)6-17(14)22)24-20(29)18-5-13(11-32-18)8-26-10-16(7-23-26)28(30)31/h2-7,10-11H,8-9H2,1H3,(H,24,25,29).

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

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 491.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).