N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C21H14Cl2F5N9O2 — CID 53492557

About N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 53492557) has the molecular formula C21H14Cl2F5N9O2 and a molecular weight of 590.30 g/mol. Its IUPAC name is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 53492557
• Molecular Formula: C21H14Cl2F5N9O2
• Molecular Weight: 590.30 g/mol
• Exact Mass: 589.06
• IUPAC Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H14Cl2F5N9O2/c1-9-5-10(22)6-12(16(29)38)15(9)31-18(39)14-7-11(33-37(14)17-13(23)3-2-4-30-17)8-36-34-19(32-35-36)20(24,25)21(26,27)28/h2-7H,8H2,1H3,(H2,29,38)(H,31,39)
• InChIKey: VNDYVKWZIBSJFM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 146.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.30
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 53492557) is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is VNDYVKWZIBSJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F5N9O2/c1-9-5-10(22)6-12(16(29)38)15(9)31-18(39)14-7-11(33-37(14)17-13(23)3-2-4-30-17)8-36-34-19(32-35-36)20(24,25)21(26,27)28/h2-7H,8H2,1H3,(H2,29,38)(H,31,39).

What are the key properties of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 590.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53492557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).