1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

C15H19N3O2S — CID 97471115

IUPAC1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCc1ccsc1C(=O)N1CCCc2c(c(=O)n(C)n2C)C1
InChIInChI=1S/C15H19N3O2S/c1-10-6-8-21-13(10)15(20)18-7-4-5-12-11(9-18)14(19)17(3)16(12)2/h6,8H,4-5,7,9H2,1-3H3
InChIKeyOOLTUXLNLZLFDT-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.68
Rot. Bonds1

About 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (PubChem CID 97471115) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
PubChem CID97471115
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCc1ccsc1C(=O)N1CCCc2c(c(=O)n(C)n2C)C1
InChIInChI=1S/C15H19N3O2S/c1-10-6-8-21-13(10)15(20)18-7-4-5-12-11(9-18)14(19)17(3)16(12)2/h6,8H,4-5,7,9H2,1-3H3
InChIKeyOOLTUXLNLZLFDT-UHFFFAOYSA-N
XLogP1.68
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The IUPAC name of 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (CID 97471115) is 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.
What is the SMILES notation for 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The canonical SMILES for 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is Cc1ccsc1C(=O)N1CCCc2c(c(=O)n(C)n2C)C1.
What is the InChIKey of 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The InChIKey is OOLTUXLNLZLFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-6-8-21-13(10)15(20)18-7-4-5-12-11(9-18)14(19)17(3)16(12)2/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one has a molecular weight of 305.40 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is sourced from PubChem (CID 97471115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).