1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid

C29H36N6O5S — CID 86692564

About 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid

1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid (PubChem CID 86692564) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid
• PubChem CID: 86692564
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(C3=CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C2CC2)cn1
• InChI: InChI=1S/C28H32N6O2.CH4O3S/c1-19-25(18-31-34(19)27-11-6-22(16-30-27)20-2-3-20)28(35)32-23-7-10-26(29-17-23)21-4-8-24(9-5-21)33-12-14-36-15-13-33;1-5(2,3)4/h4,6-7,10-11,16-18,20,24H,2-3,5,8-9,12-15H2,1H3,(H,32,35);1H3,(H,2,3,4)
• InChIKey: XPPQPWNHKKHGEN-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid?

The IUPAC name of 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid (CID 86692564) is 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid.

What is the SMILES notation for 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid?

The canonical SMILES for 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(C3=CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C2CC2)cn1.

What is the InChIKey of 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid?

The InChIKey is XPPQPWNHKKHGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.CH4O3S/c1-19-25(18-31-34(19)27-11-6-22(16-30-27)20-2-3-20)28(35)32-23-7-10-26(29-17-23)21-4-8-24(9-5-21)33-12-14-36-15-13-33;1-5(2,3)4/h4,6-7,10-11,16-18,20,24H,2-3,5,8-9,12-15H2,1H3,(H,32,35);1H3,(H,2,3,4).

What are the key properties of 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid?

1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid has a molecular weight of 580.71 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 86692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).