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

C15H18FN3O — CID 3897044

IUPAC1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOCc1nn(-c2ccc(F)cc2)c2c1CCCCN2
InChIInChI=1S/C15H18FN3O/c1-20-10-14-13-4-2-3-9-17-15(13)19(18-14)12-7-5-11(16)6-8-12/h5-8,17H,2-4,9-10H2,1H3
InChIKeyRNCOBTUVCXMBJA-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.91
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3897044) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3897044
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOCc1nn(-c2ccc(F)cc2)c2c1CCCCN2
InChIInChI=1S/C15H18FN3O/c1-20-10-14-13-4-2-3-9-17-15(13)19(18-14)12-7-5-11(16)6-8-12/h5-8,17H,2-4,9-10H2,1H3
InChIKeyRNCOBTUVCXMBJA-UHFFFAOYSA-N
XLogP2.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3897044) is 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is COCc1nn(-c2ccc(F)cc2)c2c1CCCCN2.
What is the InChIKey of 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is RNCOBTUVCXMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-20-10-14-13-4-2-3-9-17-15(13)19(18-14)12-7-5-11(16)6-8-12/h5-8,17H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 275.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3897044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).