tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C26H30ClN7O2 — CID 129255296

IUPACtert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(Cl)c5)c4)c(C#N)c3N)C2)C1
InChIInChI=1S/C26H30ClN7O2/c1-25(2,3)36-24(35)32-8-7-26(16-32)10-20(11-26)34-23(29)21(12-28)22(31-34)18-13-30-33(15-18)14-17-5-4-6-19(27)9-17/h4-6,9,13,15,20H,7-8,10-11,14,16,29H2,1-3H3
InChIKeyDGDTURTXHKUSEE-UHFFFAOYSA-N
MW508.03 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255296) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129255296
Molecular FormulaC26H30ClN7O2
Molecular Weight508.03 g/mol
Exact Mass507.21
IUPAC Nametert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(Cl)c5)c4)c(C#N)c3N)C2)C1
InChIInChI=1S/C26H30ClN7O2/c1-25(2,3)36-24(35)32-8-7-26(16-32)10-20(11-26)34-23(29)21(12-28)22(31-34)18-13-30-33(15-18)14-17-5-4-6-19(27)9-17/h4-6,9,13,15,20H,7-8,10-11,14,16,29H2,1-3H3
InChIKeyDGDTURTXHKUSEE-UHFFFAOYSA-N
XLogP4.86
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.03
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(Cl)c5)c4)c(C#N)c3N)C2)C1.
What is the InChIKey of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is DGDTURTXHKUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-25(2,3)36-24(35)32-8-7-26(16-32)10-20(11-26)34-23(29)21(12-28)22(31-34)18-13-30-33(15-18)14-17-5-4-6-19(27)9-17/h4-6,9,13,15,20H,7-8,10-11,14,16,29H2,1-3H3.
What are the key properties of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 508.03 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).