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

C20H26ClN3 — CID 59752520

IUPAC3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC1CCC(n2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)CC1
InChIInChI=1S/C20H26ClN3/c1-14-2-8-17(9-3-14)24-20(15-4-6-16(21)7-5-15)18-10-12-22-13-11-19(18)23-24/h4-7,14,17,22H,2-3,8-13H2,1H3
InChIKeyGUDJLYFWVFRWMV-UHFFFAOYSA-N
MW343.90 g/mol
LogP4.64
Rot. Bonds2

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

3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 59752520) has the molecular formula C20H26ClN3 and a molecular weight of 343.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID59752520
Molecular FormulaC20H26ClN3
Molecular Weight343.90 g/mol
Exact Mass343.18
IUPAC Name3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC1CCC(n2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)CC1
InChIInChI=1S/C20H26ClN3/c1-14-2-8-17(9-3-14)24-20(15-4-6-16(21)7-5-15)18-10-12-22-13-11-19(18)23-24/h4-7,14,17,22H,2-3,8-13H2,1H3
InChIKeyGUDJLYFWVFRWMV-UHFFFAOYSA-N
XLogP4.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873261
3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873384
3-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
CID 44370597

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 59752520) is 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC1CCC(n2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is GUDJLYFWVFRWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3/c1-14-2-8-17(9-3-14)24-20(15-4-6-16(21)7-5-15)18-10-12-22-13-11-19(18)23-24/h4-7,14,17,22H,2-3,8-13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 343.90 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 59752520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).