6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C23H18ClN3O5 — CID 41209195

About 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 41209195) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 41209195
• Molecular Formula: C23H18ClN3O5
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.09
• IUPAC Name: 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C23H18ClN3O5/c1-30-16-7-4-14(5-8-16)17-12-19(20-3-2-10-31-20)27(25-17)22(28)13-26-18-9-6-15(24)11-21(18)32-23(26)29/h2-11,19H,12-13H2,1H3/t19-/m0/s1
• InChIKey: XZSRBGCEJYTQLB-IBGZPJMESA-N
• XLogP: 4.23
• TPSA: 90.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 41209195) is 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is XZSRBGCEJYTQLB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-30-16-7-4-14(5-8-16)17-12-19(20-3-2-10-31-20)27(25-17)22(28)13-26-18-9-6-15(24)11-21(18)32-23(26)29/h2-11,19H,12-13H2,1H3/t19-/m0/s1.

What are the key properties of 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 451.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 41209195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).