(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

C20H21N5O — CID 154565206

IUPAC(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(N)nc1)CC2
InChIInChI=1S/C20H21N5O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)15-7-8-18(21)22-13-15/h2-8,13H,9-12H2,1H3,(H2,21,22)
InChIKeyQSYQOQQJVOVWPI-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.31
Rot. Bonds2

About (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (PubChem CID 154565206) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
PubChem CID154565206
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(N)nc1)CC2
InChIInChI=1S/C20H21N5O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)15-7-8-18(21)22-13-15/h2-8,13H,9-12H2,1H3,(H2,21,22)
InChIKeyQSYQOQQJVOVWPI-UHFFFAOYSA-N
XLogP2.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 155941024
2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154565150
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
4-(6-aminopyridine-3-carbonyl)piperazine-1-carboxylic acid
CID 86641079
imidazo[1,2-a]pyridin-3-yl-(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 146457705
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 154569768
ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
CID 154571625
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The IUPAC name of (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (CID 154565206) is (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.
What is the SMILES notation for (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The canonical SMILES for (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(N)nc1)CC2.
What is the InChIKey of (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The InChIKey is QSYQOQQJVOVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)15-7-8-18(21)22-13-15/h2-8,13H,9-12H2,1H3,(H2,21,22).
What are the key properties of (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is sourced from PubChem (CID 154565206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).