1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C12H15N3S — CID 3994174

IUPAC1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C12H15N3S/c1-15-12-10(4-2-3-6-13-12)11(14-15)9-5-7-16-8-9/h5,7-8,13H,2-4,6H2,1H3
InChIKeyVGKBPVNRBDTDPU-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.90
Rot. Bonds1

About 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3994174) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3994174
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C12H15N3S/c1-15-12-10(4-2-3-6-13-12)11(14-15)9-5-7-16-8-9/h5,7-8,13H,2-4,6H2,1H3
InChIKeyVGKBPVNRBDTDPU-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3994174) is 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cn1nc(-c2ccsc2)c2c1NCCCC2.
What is the InChIKey of 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is VGKBPVNRBDTDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-15-12-10(4-2-3-6-13-12)11(14-15)9-5-7-16-8-9/h5,7-8,13H,2-4,6H2,1H3.
What are the key properties of 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 233.34 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3994174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).