(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone

C18H19N5O — CID 154566533

IUPAC(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn[nH]1)CC2
InChIInChI=1S/C18H19N5O/c1-22-16-9-12-23(18(24)15-7-10-19-20-15)11-8-14(16)17(21-22)13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,19,20)
InChIKeyPRAVWTSQLLDIHJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.05
Rot. Bonds2

About (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone

(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone (PubChem CID 154566533) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
PubChem CID154566533
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn[nH]1)CC2
InChIInChI=1S/C18H19N5O/c1-22-16-9-12-23(18(24)15-7-10-19-20-15)11-8-14(16)17(21-22)13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,19,20)
InChIKeyPRAVWTSQLLDIHJ-UHFFFAOYSA-N
XLogP2.05
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 154565918
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042703
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
CID 155918911
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
(5,6-dimethyl-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146038173
(2-chloro-6-fluorophenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039608

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone?
The IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone (CID 154566533) is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn[nH]1)CC2.
What is the InChIKey of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone?
The InChIKey is PRAVWTSQLLDIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-22-16-9-12-23(18(24)15-7-10-19-20-15)11-8-14(16)17(21-22)13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone?
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone has a molecular weight of 321.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 154566533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).