3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18ClFN4O2 — CID 19489476

About 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19489476) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19489476
• Molecular Formula: C21H18ClFN4O2
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.11
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n1
• InChI: InChI=1S/C21H18ClFN4O2/c1-13-5-2-3-6-14(13)12-27-10-9-19(25-27)24-21(28)18-11-17(26-29-18)20-15(22)7-4-8-16(20)23/h2-10,18H,11-12H2,1H3,(H,24,25,28)
• InChIKey: CGIVGDBZTFNEHF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19489476) is 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is CGIVGDBZTFNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-13-5-2-3-6-14(13)12-27-10-9-19(25-27)24-21(28)18-11-17(26-29-18)20-15(22)7-4-8-16(20)23/h2-10,18H,11-12H2,1H3,(H,24,25,28).

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).