tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate

C18H26N6O3 — CID 15454669

IUPACtert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
SMILESCc1nn(C)c2ncc(C(N)=O)c(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H26N6O3/c1-11-13-14(12(15(19)25)10-20-16(13)22(5)21-11)23-6-8-24(9-7-23)17(26)27-18(2,3)4/h10H,6-9H2,1-5H3,(H2,19,25)
InChIKeyQPZABSNDJQXHCO-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate (PubChem CID 15454669) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
PubChem CID15454669
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nametert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
SMILESCc1nn(C)c2ncc(C(N)=O)c(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H26N6O3/c1-11-13-14(12(15(19)25)10-20-16(13)22(5)21-11)23-6-8-24(9-7-23)17(26)27-18(2,3)4/h10H,6-9H2,1-5H3,(H2,19,25)
InChIKeyQPZABSNDJQXHCO-UHFFFAOYSA-N
XLogP1.43
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442604
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455863
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695
tert-butyl 4-[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 46533052
tert-butyl 4-(7-carbamoyl-2-methylindazol-4-yl)piperazine-1-carboxylate
CID 167501698
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
ethyl 4-(4-anilinopiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456924
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458231
1,3-dimethyl-4-(2-methylbutan-2-yloxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937444
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate (CID 15454669) is tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate is Cc1nn(C)c2ncc(C(N)=O)c(N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate?
The InChIKey is QPZABSNDJQXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-11-13-14(12(15(19)25)10-20-16(13)22(5)21-11)23-6-8-24(9-7-23)17(26)27-18(2,3)4/h10H,6-9H2,1-5H3,(H2,19,25).
What are the key properties of tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 15454669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).