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

C18H17F2N3S — CID 3532438

IUPAC1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)s1
InChIInChI=1S/C18H17F2N3S/c1-11-5-8-16(24-11)17-13-4-2-3-9-21-18(13)23(22-17)15-7-6-12(19)10-14(15)20/h5-8,10,21H,2-4,9H2,1H3
InChIKeyKQJHISPPMJUTGA-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.94
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3532438) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3532438
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)s1
InChIInChI=1S/C18H17F2N3S/c1-11-5-8-16(24-11)17-13-4-2-3-9-21-18(13)23(22-17)15-7-6-12(19)10-14(15)20/h5-8,10,21H,2-4,9H2,1H3
InChIKeyKQJHISPPMJUTGA-UHFFFAOYSA-N
XLogP4.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3532438) is 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)s1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KQJHISPPMJUTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S/c1-11-5-8-16(24-11)17-13-4-2-3-9-21-18(13)23(22-17)15-7-6-12(19)10-14(15)20/h5-8,10,21H,2-4,9H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 345.42 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3532438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).