N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide

C27H27ClN6O3S — CID 175441277

About N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide (PubChem CID 175441277) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide
• PubChem CID: 175441277
• Molecular Formula: C27H27ClN6O3S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.16
• IUPAC Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OC2(C)C=CSC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H27ClN6O3S/c1-16-11-17(14-29)12-18(24(35)32-26(2,3)4)22(16)31-25(36)20-13-21(37-27(5)8-10-38-15-27)33-34(20)23-19(28)7-6-9-30-23/h6-13H,15H2,1-5H3,(H,31,36)(H,32,35)
• InChIKey: IRHISRSJESAJTP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide?

The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide (CID 175441277) is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OC2(C)C=CSC2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide?

The InChIKey is IRHISRSJESAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-16-11-17(14-29)12-18(24(35)32-26(2,3)4)22(16)31-25(36)20-13-21(37-27(5)8-10-38-15-27)33-34(20)23-19(28)7-6-9-30-23/h6-13H,15H2,1-5H3,(H,31,36)(H,32,35).

What are the key properties of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide?

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide has a molecular weight of 551.07 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide is sourced from PubChem (CID 175441277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).