(9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C18H21N7O — CID 125165463

About (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125165463) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

• Compound Name: (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
• PubChem CID: 125165463
• Molecular Formula: C18H21N7O
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.18
• IUPAC Name: (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
• SMILES: CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H]1CCCCn2nnnc21
• InChI: InChI=1S/C18H21N7O/c1-23(13-14-6-8-15(9-7-14)24-12-4-10-19-24)18(26)16-5-2-3-11-25-17(16)20-21-22-25/h4,6-10,12,16H,2-3,5,11,13H2,1H3/t16-/m1/s1
• InChIKey: IEQISRKNDJGSQV-MRXNPFEDSA-N
• XLogP: 1.78
• TPSA: 81.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The IUPAC name of (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125165463) is (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

What is the SMILES notation for (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The canonical SMILES for (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H]1CCCCn2nnnc21.

What is the InChIKey of (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The InChIKey is IEQISRKNDJGSQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N7O/c1-23(13-14-6-8-15(9-7-14)24-12-4-10-19-24)18(26)16-5-2-3-11-25-17(16)20-21-22-25/h4,6-10,12,16H,2-3,5,11,13H2,1H3/t16-/m1/s1.

What are the key properties of (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

(9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125165463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).