N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

C24H25Cl2N5O3S — CID 139370594

About N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (PubChem CID 139370594) has the molecular formula C24H25Cl2N5O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• PubChem CID: 139370594
• Molecular Formula: C24H25Cl2N5O3S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H25Cl2N5O3S/c1-13-8-14(25)9-16(22(32)29-24(2,3)4)20(13)28-23(33)18-10-19(34-15-11-35-12-15)30-31(18)21-17(26)6-5-7-27-21/h5-10,15H,11-12H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: BJVFSSIDLJWMKW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (CID 139370594) is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The InChIKey is BJVFSSIDLJWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3S/c1-13-8-14(25)9-16(22(32)29-24(2,3)4)20(13)28-23(33)18-10-19(34-15-11-35-12-15)30-31(18)21-17(26)6-5-7-27-21/h5-10,15H,11-12H2,1-4H3,(H,28,33)(H,29,32).

What are the key properties of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is sourced from PubChem (CID 139370594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).