2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone

C15H16N6O — CID 128716961

IUPAC2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCn1ncc2c1CCCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C15H16N6O/c1-20-14-3-2-6-21(9-11(14)8-16-20)15(22)10-4-5-12-13(7-10)18-19-17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19)
InChIKeyIUCAODYEFNITOR-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.28
Rot. Bonds1

About 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone

2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (PubChem CID 128716961) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
PubChem CID128716961
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCn1ncc2c1CCCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C15H16N6O/c1-20-14-3-2-6-21(9-11(14)8-16-20)15(22)10-4-5-12-13(7-10)18-19-17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19)
InChIKeyIUCAODYEFNITOR-UHFFFAOYSA-N
XLogP1.28
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 95857705
2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
CID 92566458
(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128717290
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108755726
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 122152811
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170507258
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
CID 166431943
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 157016172
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124942665

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (CID 128716961) is 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is Cn1ncc2c1CCCN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The InChIKey is IUCAODYEFNITOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-20-14-3-2-6-21(9-11(14)8-16-20)15(22)10-4-5-12-13(7-10)18-19-17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18,19).
What are the key properties of 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone has a molecular weight of 296.33 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is sourced from PubChem (CID 128716961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).