3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C21H25N3S — CID 3562258

IUPAC3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccccc3C(C)C)c3c2CCCCN3)s1
InChIInChI=1S/C21H25N3S/c1-14(2)16-8-4-5-10-18(16)24-21-17(9-6-7-13-22-21)20(23-24)19-12-11-15(3)25-19/h4-5,8,10-12,14,22H,6-7,9,13H2,1-3H3
InChIKeyHSANHHYMRLVAQH-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.78
Rot. Bonds3

About 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3562258) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3562258
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccccc3C(C)C)c3c2CCCCN3)s1
InChIInChI=1S/C21H25N3S/c1-14(2)16-8-4-5-10-18(16)24-21-17(9-6-7-13-22-21)20(23-24)19-12-11-15(3)25-19/h4-5,8,10-12,14,22H,6-7,9,13H2,1-3H3
InChIKeyHSANHHYMRLVAQH-UHFFFAOYSA-N
XLogP5.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3562258) is 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-c2nn(-c3ccccc3C(C)C)c3c2CCCCN3)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is HSANHHYMRLVAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-14(2)16-8-4-5-10-18(16)24-21-17(9-6-7-13-22-21)20(23-24)19-12-11-15(3)25-19/h4-5,8,10-12,14,22H,6-7,9,13H2,1-3H3.
What are the key properties of 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 351.52 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3562258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).