1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

C28H36N6O5S — CID 161494779

About 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (PubChem CID 161494779) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
• PubChem CID: 161494779
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
• SMILES: C.C.CCOc1ccccc1S(=O)(=O)N(C)Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1
• InChI: InChI=1S/C26H28N6O5S.2CH4/c1-4-37-23-10-5-6-11-24(23)38(35,36)31(3)15-17-8-7-9-18(12-17)32-25(21(14-27-32)26(33)34)20-13-19(20)22-16-30(2)29-28-22;;/h5-12,14,16,19-20H,4,13,15H2,1-3H3,(H,33,34);2*1H4/t19-,20-;;/m1../s1
• InChIKey: WGBBVDLGYAHXFI-WUMQWIPTSA-N
• XLogP: 4.46
• TPSA: 132.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?

The IUPAC name of 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (CID 161494779) is 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.

What is the SMILES notation for 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?

The canonical SMILES for 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is C.C.CCOc1ccccc1S(=O)(=O)N(C)Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1.

What is the InChIKey of 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?

The InChIKey is WGBBVDLGYAHXFI-WUMQWIPTSA-N. The full InChI is InChI=1S/C26H28N6O5S.2CH4/c1-4-37-23-10-5-6-11-24(23)38(35,36)31(3)15-17-8-7-9-18(12-17)32-25(21(14-27-32)26(33)34)20-13-19(20)22-16-30(2)29-28-22;;/h5-12,14,16,19-20H,4,13,15H2,1-3H3,(H,33,34);2*1H4/t19-,20-;;/m1../s1.

What are the key properties of 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?

1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane has a molecular weight of 568.70 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2-ethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is sourced from PubChem (CID 161494779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).