[5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid

C23H16ClF3N6O4 — CID 130447072

About [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid

[5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid (PubChem CID 130447072) has the molecular formula C23H16ClF3N6O4 and a molecular weight of 532.87 g/mol. Its IUPAC name is [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid
• PubChem CID: 130447072
• Molecular Formula: C23H16ClF3N6O4
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.09
• IUPAC Name: [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cc(-c4ccc(NC(=O)O)nc4)no3)cnn21
• InChI: InChI=1S/C23H16ClF3N6O4/c1-11-10-32(13-3-4-15(16(24)6-13)23(25,26)27)21(34)20-14(9-29-33(11)20)18-7-17(31-37-18)12-2-5-19(28-8-12)30-22(35)36/h2-9,11H,10H2,1H3,(H,28,30)(H,35,36)/t11-/m0/s1
• InChIKey: YGPCVMLAGRHBLB-NSHDSACASA-N
• XLogP: 5.58
• TPSA: 126.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid?

The IUPAC name of [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid (CID 130447072) is [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid?

The canonical SMILES for [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cc(-c4ccc(NC(=O)O)nc4)no3)cnn21.

What is the InChIKey of [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid?

The InChIKey is YGPCVMLAGRHBLB-NSHDSACASA-N. The full InChI is InChI=1S/C23H16ClF3N6O4/c1-11-10-32(13-3-4-15(16(24)6-13)23(25,26)27)21(34)20-14(9-29-33(11)20)18-7-17(31-37-18)12-2-5-19(28-8-12)30-22(35)36/h2-9,11H,10H2,1H3,(H,28,30)(H,35,36)/t11-/m0/s1.

What are the key properties of [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid?

[5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid has a molecular weight of 532.87 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 130447072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).