tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate

C22H31N3O2 — CID 168971846

IUPACtert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate
SMILESCc1ccccc1-n1nccc1C1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C22H31N3O2/c1-17-9-5-6-12-19(17)25-20(13-14-23-25)18-10-7-15-24(16-8-11-18)21(26)27-22(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3
InChIKeyYDFDNKCGQRBADM-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate

tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate (PubChem CID 168971846) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate
PubChem CID168971846
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nametert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate
SMILESCc1ccccc1-n1nccc1C1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C22H31N3O2/c1-17-9-5-6-12-19(17)25-20(13-14-23-25)18-10-7-15-24(16-8-11-18)21(26)27-22(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3
InChIKeyYDFDNKCGQRBADM-UHFFFAOYSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 122643880
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118167161
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
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CID 124518617
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 142415489
tert-butyl (3R)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 142415547
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate (CID 168971846) is tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate is Cc1ccccc1-n1nccc1C1CCCN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate?
The InChIKey is YDFDNKCGQRBADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17-9-5-6-12-19(17)25-20(13-14-23-25)18-10-7-15-24(16-8-11-18)21(26)27-22(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3.
What are the key properties of tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate?
tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate is sourced from PubChem (CID 168971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).