N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

C22H22ClN3O3S — CID 51662513

About N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 51662513) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
• PubChem CID: 51662513
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
• SMILES: Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(Cl)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C22H22ClN3O3S/c1-14-3-6-16(7-4-14)21-12-20(25-26(21)18-9-10-30(28,29)13-18)22(27)24-17-8-5-15(2)19(23)11-17/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: KYQZTMUDUBSUCD-SFHVURJKSA-N
• XLogP: 4.43
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 51662513) is N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(Cl)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?

The InChIKey is KYQZTMUDUBSUCD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14-3-6-16(7-4-14)21-12-20(25-26(21)18-9-10-30(28,29)13-18)22(27)24-17-8-5-15(2)19(23)11-17/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,24,27)/t18-/m0/s1.

What are the key properties of N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?

N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51662513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).