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

C17H22FN3 — CID 11150379

IUPAC2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2
InChIInChI=1S/C17H22FN3/c1-17(2,3)21-16(12-4-6-13(18)7-5-12)14-8-10-19-11-9-15(14)20-21/h4-7,19H,8-11H2,1-3H3
InChIKeyQPQPXZQRZGVLOY-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.13
Rot. Bonds1

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

2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11150379) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11150379
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2
InChIInChI=1S/C17H22FN3/c1-17(2,3)21-16(12-4-6-13(18)7-5-12)14-8-10-19-11-9-15(14)20-21/h4-7,19H,8-11H2,1-3H3
InChIKeyQPQPXZQRZGVLOY-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-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-Cyclobutyl-3-(4-fluoro-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11312173
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11150379) is 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2.
What is the InChIKey of 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is QPQPXZQRZGVLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-17(2,3)21-16(12-4-6-13(18)7-5-12)14-8-10-19-11-9-15(14)20-21/h4-7,19H,8-11H2,1-3H3.
What are the key properties of 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 287.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11150379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).