1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide

C21H28N4O2 — CID 98273401

About 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide

1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide (PubChem CID 98273401) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
• PubChem CID: 98273401
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(OCn2ccc(C(=O)NC3C[C@H]4CC[C@H](C3)N4C)n2)c(C)c1
• InChI: InChI=1S/C21H28N4O2/c1-14-4-7-20(15(2)10-14)27-13-25-9-8-19(23-25)21(26)22-16-11-17-5-6-18(12-16)24(17)3/h4,7-10,16-18H,5-6,11-13H2,1-3H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: ITXOFPCLJZEEGY-QZTJIDSGSA-N
• XLogP: 2.89
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide (CID 98273401) is 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide is Cc1ccc(OCn2ccc(C(=O)NC3C[C@H]4CC[C@H](C3)N4C)n2)c(C)c1.

What is the InChIKey of 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide?

The InChIKey is ITXOFPCLJZEEGY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-4-7-20(15(2)10-14)27-13-25-9-8-19(23-25)21(26)22-16-11-17-5-6-18(12-16)24(17)3/h4,7-10,16-18H,5-6,11-13H2,1-3H3,(H,22,26)/t17-,18-/m1/s1.

What are the key properties of 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide?

1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 98273401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).