N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide

C24H25N3O4 — CID 162482301

About N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 162482301) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
• PubChem CID: 162482301
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
• SMILES: O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2c1OCO2
• InChI: InChI=1S/C24H25N3O4/c28-21-5-2-1-4-20(21)26-24(29)19-13-17(14-22-23(19)31-15-30-22)12-16-6-8-18(9-7-16)27-11-3-10-25-27/h3,6-11,13-14,20-21,28H,1-2,4-5,12,15H2,(H,26,29)/t20-,21-/m0/s1
• InChIKey: HTUKZPRHCJPUHH-SFTDATJTSA-N
• XLogP: 3.23
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?

The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide (CID 162482301) is N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2c1OCO2.

What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?

The InChIKey is HTUKZPRHCJPUHH-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-21-5-2-1-4-20(21)26-24(29)19-13-17(14-22-23(19)31-15-30-22)12-16-6-8-18(9-7-16)27-11-3-10-25-27/h3,6-11,13-14,20-21,28H,1-2,4-5,12,15H2,(H,26,29)/t20-,21-/m0/s1.

What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?

N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 162482301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).