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

C17H20FN3 — CID 11312173

IUPAC2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIInChI=1S/C17H20FN3/c18-13-6-4-12(5-7-13)17-15-8-10-19-11-9-16(15)20-21(17)14-2-1-3-14/h4-7,14,19H,1-3,8-11H2
InChIKeyKRSWZAPAEZRNQN-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.10
Rot. Bonds2

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

2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11312173) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11312173
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIInChI=1S/C17H20FN3/c18-13-6-4-12(5-7-13)17-15-8-10-19-11-9-16(15)20-21(17)14-2-1-3-14/h4-7,14,19H,1-3,8-11H2
InChIKeyKRSWZAPAEZRNQN-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine with MolForge

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Related Compounds

MK-1925
CID 44178080
2-Isopropyl-3-p-tolyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11323169
3-(4-Chloro-phenyl)-2-isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11460460
JNJ-18038683 free base
CID 11151899
2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 11288612
4-(2-Isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulen-3-yl)-benzonitrile
CID 11380477
3-(4-Fluoro-phenyl)-2-isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11391654
2-Isopropyl-3-(4-trifluoromethyl-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11393128
2-Cyclopropyl-3-(4-fluoro-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11414582
2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 11425677
2,3-Diphenyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 24873257
2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873261

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11312173) is 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is Fc1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1.
What is the InChIKey of 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is KRSWZAPAEZRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c18-13-6-4-12(5-7-13)17-15-8-10-19-11-9-16(15)20-21(17)14-2-1-3-14/h4-7,14,19H,1-3,8-11H2.
What are the key properties of 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 285.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11312173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).