tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C22H30N4O2 — CID 146166426

IUPACtert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C22H30N4O2/c1-21(2,3)28-20(27)24-12-9-22(10-13-24)11-14-25(17-22)19-15-23-26(16-19)18-7-5-4-6-8-18/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyCZFWPLQRVRRVOY-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 146166426) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID146166426
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Nametert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C22H30N4O2/c1-21(2,3)28-20(27)24-12-9-22(10-13-24)11-14-25(17-22)19-15-23-26(16-19)18-7-5-4-6-8-18/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyCZFWPLQRVRRVOY-UHFFFAOYSA-N
XLogP4.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
tert-butyl 2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 170986544
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 67500751
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167214011
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 146166426) is tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnn(-c3ccccc3)c1)C2.
What is the InChIKey of tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is CZFWPLQRVRRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-21(2,3)28-20(27)24-12-9-22(10-13-24)11-14-25(17-22)19-15-23-26(16-19)18-7-5-4-6-8-18/h4-8,15-16H,9-14,17H2,1-3H3.
What are the key properties of tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).