3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

C12H21N3O2S — CID 155148604

IUPAC3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(S(=O)(=O)C(C)C)CCC2
InChIInChI=1S/C12H21N3O2S/c1-4-11-10-8-15(18(16,17)9(2)3)7-5-6-12(10)14-13-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyTZEHVHSJPGLJRC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.46
Rot. Bonds3

About 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (PubChem CID 155148604) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
PubChem CID155148604
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(S(=O)(=O)C(C)C)CCC2
InChIInChI=1S/C12H21N3O2S/c1-4-11-10-8-15(18(16,17)9(2)3)7-5-6-12(10)14-13-11/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyTZEHVHSJPGLJRC-UHFFFAOYSA-N
XLogP1.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (CID 155148604) is 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is CCc1n[nH]c2c1CN(S(=O)(=O)C(C)C)CCC2.
What is the InChIKey of 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The InChIKey is TZEHVHSJPGLJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-11-10-8-15(18(16,17)9(2)3)7-5-6-12(10)14-13-11/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine has a molecular weight of 271.39 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propan-2-ylsulfonyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 155148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).