tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C23H29N5O2 — CID 164900399

IUPACtert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(-c2ccc3c(cnn3C)c2)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N5O2/c1-15-8-19(16-6-7-20-17(9-16)12-24-26(20)5)25-28(15)18-10-23(11-18)13-27(14-23)21(29)30-22(2,3)4/h6-9,12,18H,10-11,13-14H2,1-5H3
InChIKeyONLJMBQGDYTBMN-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 164900399) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID164900399
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Nametert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(-c2ccc3c(cnn3C)c2)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N5O2/c1-15-8-19(16-6-7-20-17(9-16)12-24-26(20)5)25-28(15)18-10-23(11-18)13-27(14-23)21(29)30-22(2,3)4/h6-9,12,18H,10-11,13-14H2,1-5H3
InChIKeyONLJMBQGDYTBMN-UHFFFAOYSA-N
XLogP4.32
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170973758
tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792325
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176886255
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
CID 166543608
CID 166543608
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543106
tert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 164900399) is tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc(-c2ccc3c(cnn3C)c2)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ONLJMBQGDYTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-8-19(16-6-7-20-17(9-16)12-24-26(20)5)25-28(15)18-10-23(11-18)13-27(14-23)21(29)30-22(2,3)4/h6-9,12,18H,10-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 164900399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).