4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine

C27H27N5O4S2 — CID 59754526

About 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine

4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine (PubChem CID 59754526) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine.

Molecular Properties

• Compound Name: 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine
• PubChem CID: 59754526
• Molecular Formula: C27H27N5O4S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.15
• IUPAC Name: 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)C(c3ccc[nH]3)C2)cc1
• InChI: InChI=1S/C27H27N5O4S2/c1-35-21-8-4-19(5-9-21)24-17-26(23-3-2-12-28-23)32(30-24)27-29-25(18-37-27)20-6-10-22(11-7-20)38(33,34)31-13-15-36-16-14-31/h2-12,18,26,28H,13-17H2,1H3
• InChIKey: ADERLGNJGRVQEQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine?

The IUPAC name of 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine (CID 59754526) is 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine.

What is the SMILES notation for 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine?

The canonical SMILES for 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine is COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)C(c3ccc[nH]3)C2)cc1.

What is the InChIKey of 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine?

The InChIKey is ADERLGNJGRVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-35-21-8-4-19(5-9-21)24-17-26(23-3-2-12-28-23)32(30-24)27-29-25(18-37-27)20-6-10-22(11-7-20)38(33,34)31-13-15-36-16-14-31/h2-12,18,26,28H,13-17H2,1H3.

What are the key properties of 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine?

4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine has a molecular weight of 549.68 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 59754526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).