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

C16H19N3O — CID 95857705

IUPAC(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCc1ccc(C(=O)N2CCCc3c(cnn3C)C2)cc1
InChIInChI=1S/C16H19N3O/c1-12-5-7-13(8-6-12)16(20)19-9-3-4-15-14(11-19)10-17-18(15)2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyQWDLCGHTWAAQMK-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.32
Rot. Bonds1

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

(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (PubChem CID 95857705) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
PubChem CID95857705
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCc1ccc(C(=O)N2CCCc3c(cnn3C)C2)cc1
InChIInChI=1S/C16H19N3O/c1-12-5-7-13(8-6-12)16(20)19-9-3-4-15-14(11-19)10-17-18(15)2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyQWDLCGHTWAAQMK-UHFFFAOYSA-N
XLogP2.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 128716961
(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-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128717290
(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)-(4-methylphenyl)methanone
CID 112535728
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
CID 92566458
N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
CID 128787355
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
CID 166431943
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 157016172

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (CID 95857705) is (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is Cc1ccc(C(=O)N2CCCc3c(cnn3C)C2)cc1.
What is the InChIKey of (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The InChIKey is QWDLCGHTWAAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-5-7-13(8-6-12)16(20)19-9-3-4-15-14(11-19)10-17-18(15)2/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone has a molecular weight of 269.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is sourced from PubChem (CID 95857705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).