3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

C21H17Cl2N5O — CID 19509948

About 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19509948) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 19509948
• Molecular Formula: C21H17Cl2N5O
• Molecular Weight: 426.31 g/mol
• Exact Mass: 425.08
• IUPAC Name: 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cn1
• InChI: InChI=1S/C21H17Cl2N5O/c1-13-4-2-3-5-14(13)11-28-12-16(10-24-28)25-21(29)20-9-19(26-27-20)17-7-6-15(22)8-18(17)23/h2-10,12H,11H2,1H3,(H,25,29)(H,26,27)
• InChIKey: IBQXNAMYRPWUEH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.31
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (CID 19509948) is 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cn1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is IBQXNAMYRPWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c1-13-4-2-3-5-14(13)11-28-12-16(10-24-28)25-21(29)20-9-19(26-27-20)17-7-6-15(22)8-18(17)23/h2-10,12H,11H2,1H3,(H,25,29)(H,26,27).

What are the key properties of 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?

3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).