1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C21H29ClN8O5S — CID 134541077

About 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134541077) has the molecular formula C21H29ClN8O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134541077
• Molecular Formula: C21H29ClN8O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COCC(COC)n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cnn2c1CCC2
• InChI: InChI=1S/C21H29ClN8O5S/c1-13(18(35-4)19-23-8-14(22)9-24-19)36(31,32)28-21-27-26-20(30(21)15(11-33-2)12-34-3)16-10-25-29-7-5-6-17(16)29/h8-10,13,15,18H,5-7,11-12H2,1-4H3,(H,27,28)
• InChIKey: SQWKZTCEYUQOSF-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 148.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134541077) is 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COCC(COC)n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cnn2c1CCC2.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is SQWKZTCEYUQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN8O5S/c1-13(18(35-4)19-23-8-14(22)9-24-19)36(31,32)28-21-27-26-20(30(21)15(11-33-2)12-34-3)16-10-25-29-7-5-6-17(16)29/h8-10,13,15,18H,5-7,11-12H2,1-4H3,(H,27,28).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 541.03 g/mol, XLogP of 1.88, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134541077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).