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

C19H18F3N3S — CID 3471921

IUPAC3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)s1
InChIInChI=1S/C19H18F3N3S/c1-12-8-9-16(26-12)17-15-7-2-3-10-23-18(15)25(24-17)14-6-4-5-13(11-14)19(20,21)22/h4-6,8-9,11,23H,2-3,7,10H2,1H3
InChIKeyVQKQFRVQKZFIPI-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.68
Rot. Bonds2

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

3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3471921) has the molecular formula C19H18F3N3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3471921
Molecular FormulaC19H18F3N3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)s1
InChIInChI=1S/C19H18F3N3S/c1-12-8-9-16(26-12)17-15-7-2-3-10-23-18(15)25(24-17)14-6-4-5-13(11-14)19(20,21)22/h4-6,8-9,11,23H,2-3,7,10H2,1H3
InChIKeyVQKQFRVQKZFIPI-UHFFFAOYSA-N
XLogP5.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.68
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-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3471921) is 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is VQKQFRVQKZFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3S/c1-12-8-9-16(26-12)17-15-7-2-3-10-23-18(15)25(24-17)14-6-4-5-13(11-14)19(20,21)22/h4-6,8-9,11,23H,2-3,7,10H2,1H3.
What are the key properties of 3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 377.44 g/mol, XLogP of 5.68, 2 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-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3471921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).