(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone

C15H15F3N4O — CID 128717290

IUPAC(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-21-12-5-3-7-22(9-10(12)8-20-21)14(23)13-11(15(16,17)18)4-2-6-19-13/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyBTQCQOSAOMJNGB-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.42
Rot. Bonds1

About (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone

(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 128717290) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID128717290
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O/c1-21-12-5-3-7-22(9-10(12)8-20-21)14(23)13-11(15(16,17)18)4-2-6-19-13/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyBTQCQOSAOMJNGB-UHFFFAOYSA-N
XLogP2.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(3,3-difluoroazetidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 175772486
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
(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 91648435
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 127729779
(3-anilinopyrrolidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 136519872
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
CID 166431943

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 128717290) is (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone is Cn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2.
What is the InChIKey of (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is BTQCQOSAOMJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-21-12-5-3-7-22(9-10(12)8-20-21)14(23)13-11(15(16,17)18)4-2-6-19-13/h2,4,6,8H,3,5,7,9H2,1H3.
What are the key properties of (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone?
(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 324.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 128717290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).