N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H22ClF4N5O3 — CID 163200388

About N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 163200388) has the molecular formula C21H22ClF4N5O3 and a molecular weight of 503.88 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 163200388
• Molecular Formula: C21H22ClF4N5O3
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3C)cc2F)nc1C(C)(C)O
• InChI: InChI=1S/C21H22ClF4N5O3/c1-9-8-31(30-17(9)20(4,5)33)14-7-15(34-11(3)21(24,25)26)12(6-13(14)23)19(32)27-16-10(2)28-29-18(16)22/h6-8,11,33H,1-5H3,(H,27,32)(H,28,29)/t11-/m0/s1
• InChIKey: PAEUBOSKPQOSHM-NSHDSACASA-N
• XLogP: 4.81
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 163200388) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3C)cc2F)nc1C(C)(C)O.

What is the InChIKey of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is PAEUBOSKPQOSHM-NSHDSACASA-N. The full InChI is InChI=1S/C21H22ClF4N5O3/c1-9-8-31(30-17(9)20(4,5)33)14-7-15(34-11(3)21(24,25)26)12(6-13(14)23)19(32)27-16-10(2)28-29-18(16)22/h6-8,11,33H,1-5H3,(H,27,32)(H,28,29)/t11-/m0/s1.

What are the key properties of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 503.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 163200388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).