tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate

C27H32ClN3O2 — CID 67269385

IUPACtert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
SMILESCc1ccccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H32ClN3O2/c1-19-8-5-6-9-21(19)18-31-24-10-7-16-30(26(32)33-27(2,3)4)17-15-23(24)25(29-31)20-11-13-22(28)14-12-20/h5-6,8-9,11-14H,7,10,15-18H2,1-4H3
InChIKeyPNPKWUHLBWAVNS-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.29
Rot. Bonds3

About tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate

tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate (PubChem CID 67269385) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
PubChem CID67269385
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Nametert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
SMILESCc1ccccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H32ClN3O2/c1-19-8-5-6-9-21(19)18-31-24-10-7-16-30(26(32)33-27(2,3)4)17-15-23(24)25(29-31)20-11-13-22(28)14-12-20/h5-6,8-9,11-14H,7,10,15-18H2,1-4H3
InChIKeyPNPKWUHLBWAVNS-UHFFFAOYSA-N
XLogP6.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
1-[1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 70447751
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
1-[3-(4-chlorophenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10142150
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269480
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69321995
tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59780670
1-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 76850843
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate (CID 67269385) is tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate is Cc1ccccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate?
The InChIKey is PNPKWUHLBWAVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-19-8-5-6-9-21(19)18-31-24-10-7-16-30(26(32)33-27(2,3)4)17-15-23(24)25(29-31)20-11-13-22(28)14-12-20/h5-6,8-9,11-14H,7,10,15-18H2,1-4H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate?
tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate has a molecular weight of 466.03 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate is sourced from PubChem (CID 67269385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).