tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C26H33N7O3 — CID 129255341

IUPACtert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H33N7O3/c1-25(2,3)36-24(35)31-10-9-26(16-31)11-19(12-26)33-22(27)20(23(28)34)21(30-33)18-13-29-32(15-18)14-17-7-5-4-6-8-17/h4-8,13,15,19H,9-12,14,16,27H2,1-3H3,(H2,28,34)
InChIKeyPDLPMNDSDOVTIT-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255341) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129255341
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Nametert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H33N7O3/c1-25(2,3)36-24(35)31-10-9-26(16-31)11-19(12-26)33-22(27)20(23(28)34)21(30-33)18-13-29-32(15-18)14-17-7-5-4-6-8-17/h4-8,13,15,19H,9-12,14,16,27H2,1-3H3,(H2,28,34)
InChIKeyPDLPMNDSDOVTIT-UHFFFAOYSA-N
XLogP3.44
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 129255258
tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 129255336
tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255382
tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255296
tert-butyl 2-[5-amino-4-cyano-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255327
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride
CID 158986426
tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255300
tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
CID 163472771
tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255304
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255276
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 159069824
tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255341) is tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is PDLPMNDSDOVTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-25(2,3)36-24(35)31-10-9-26(16-31)11-19(12-26)33-22(27)20(23(28)34)21(30-33)18-13-29-32(15-18)14-17-7-5-4-6-8-17/h4-8,13,15,19H,9-12,14,16,27H2,1-3H3,(H2,28,34).
What are the key properties of tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).