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

C14H16FN3 — CID 3509501

IUPAC3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2ccccc2F)c2c1NCCCC2
InChIInChI=1S/C14H16FN3/c1-18-14-11(7-4-5-9-16-14)13(17-18)10-6-2-3-8-12(10)15/h2-3,6,8,16H,4-5,7,9H2,1H3
InChIKeyREIOMFDXJMMMSM-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.97
Rot. Bonds1

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

3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3509501) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3509501
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2ccccc2F)c2c1NCCCC2
InChIInChI=1S/C14H16FN3/c1-18-14-11(7-4-5-9-16-14)13(17-18)10-6-2-3-8-12(10)15/h2-3,6,8,16H,4-5,7,9H2,1H3
InChIKeyREIOMFDXJMMMSM-UHFFFAOYSA-N
XLogP2.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3509501) is 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cn1nc(-c2ccccc2F)c2c1NCCCC2.
What is the InChIKey of 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is REIOMFDXJMMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-18-14-11(7-4-5-9-16-14)13(17-18)10-6-2-3-8-12(10)15/h2-3,6,8,16H,4-5,7,9H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 245.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3509501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).