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

C23H27BrClN5O2 — CID 156792253

IUPACtert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc2[nH]ncc2c(-c2c(Br)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl
InChIInChI=1S/C23H27BrClN5O2/c1-12-6-16-15(9-26-27-16)18(19(12)25)17-13(2)30(28-20(17)24)14-7-23(8-14)10-29(11-23)21(31)32-22(3,4)5/h6,9,14H,7-8,10-11H2,1-5H3,(H,26,27)
InChIKeyPWLQFPVYGVGZCX-UHFFFAOYSA-N
MW520.86 g/mol
LogP6.03
Rot. Bonds2

About 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

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 (PubChem CID 156792253) has the molecular formula C23H27BrClN5O2 and a molecular weight of 520.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID156792253
Molecular FormulaC23H27BrClN5O2
Molecular Weight520.86 g/mol
Exact Mass519.10
IUPAC Nametert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc2[nH]ncc2c(-c2c(Br)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl
InChIInChI=1S/C23H27BrClN5O2/c1-12-6-16-15(9-26-27-16)18(19(12)25)17-13(2)30(28-20(17)24)14-7-23(8-14)10-29(11-23)21(31)32-22(3,4)5/h6,9,14H,7-8,10-11H2,1-5H3,(H,26,27)
InChIKeyPWLQFPVYGVGZCX-UHFFFAOYSA-N
XLogP6.03
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 175807460
methyl 2-[5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543376
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(3-hydroxy-3-methylazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542507
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542671
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543642
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026463
5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 166542518
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543094
(3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 166542600
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542866
tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542949
1-[5-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropan-2-ol
CID 166543246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]ncc2c(-c2c(Br)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl.
What is the InChIKey of 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?
The InChIKey is PWLQFPVYGVGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN5O2/c1-12-6-16-15(9-26-27-16)18(19(12)25)17-13(2)30(28-20(17)24)14-7-23(8-14)10-29(11-23)21(31)32-22(3,4)5/h6,9,14H,7-8,10-11H2,1-5H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 520.86 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156792253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).