2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C16H18FN3 — CID 11414582

IUPAC2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIInChI=1S/C16H18FN3/c17-12-3-1-11(2-4-12)16-14-7-9-18-10-8-15(14)19-20(16)13-5-6-13/h1-4,13,18H,5-10H2
InChIKeyQAVQAAZMSXUAOW-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.71
Rot. Bonds2

About 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11414582) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11414582
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIInChI=1S/C16H18FN3/c17-12-3-1-11(2-4-12)16-14-7-9-18-10-8-15(14)19-20(16)13-5-6-13/h1-4,13,18H,5-10H2
InChIKeyQAVQAAZMSXUAOW-UHFFFAOYSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11414582) is 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is Fc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1.
What is the InChIKey of 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is QAVQAAZMSXUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c17-12-3-1-11(2-4-12)16-14-7-9-18-10-8-15(14)19-20(16)13-5-6-13/h1-4,13,18H,5-10H2.
What are the key properties of 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 271.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11414582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).