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

C14H19N3S — CID 3483174

IUPAC1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccc(C)s2)c2c1NCCCC2
InChIInChI=1S/C14H19N3S/c1-3-17-14-11(6-4-5-9-15-14)13(16-17)12-8-7-10(2)18-12/h7-8,15H,3-6,9H2,1-2H3
InChIKeyPQNVEQAJZUKDAP-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.69
Rot. Bonds2

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

1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3483174) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3483174
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccc(C)s2)c2c1NCCCC2
InChIInChI=1S/C14H19N3S/c1-3-17-14-11(6-4-5-9-15-14)13(16-17)12-8-7-10(2)18-12/h7-8,15H,3-6,9H2,1-2H3
InChIKeyPQNVEQAJZUKDAP-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3483174) is 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCn1nc(-c2ccc(C)s2)c2c1NCCCC2.
What is the InChIKey of 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is PQNVEQAJZUKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-17-14-11(6-4-5-9-15-14)13(16-17)12-8-7-10(2)18-12/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 261.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3483174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).