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

C18H18FN3S — CID 3375464

IUPAC1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)s1
InChIInChI=1S/C18H18FN3S/c1-12-9-10-16(23-12)17-13-6-4-5-11-20-18(13)22(21-17)15-8-3-2-7-14(15)19/h2-3,7-10,20H,4-6,11H2,1H3
InChIKeyWCUOFCHSAGNCDW-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.80
Rot. Bonds2

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

1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3375464) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3375464
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)s1
InChIInChI=1S/C18H18FN3S/c1-12-9-10-16(23-12)17-13-6-4-5-11-20-18(13)22(21-17)15-8-3-2-7-14(15)19/h2-3,7-10,20H,4-6,11H2,1H3
InChIKeyWCUOFCHSAGNCDW-UHFFFAOYSA-N
XLogP4.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3375464) is 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)s1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is WCUOFCHSAGNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-12-9-10-16(23-12)17-13-6-4-5-11-20-18(13)22(21-17)15-8-3-2-7-14(15)19/h2-3,7-10,20H,4-6,11H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 327.43 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3375464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).