(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone

C20H31N5O — CID 119472124

IUPAC(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCNCC3C)c12
InChIInChI=1S/C20H31N5O/c1-12(2)16-10-15(19(26)24-9-8-21-11-13(24)3)17-14(4)23-25(18(17)22-16)20(5,6)7/h10,12-13,21H,8-9,11H2,1-7H3
InChIKeySOGAHWWYXZQMDE-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.05
Rot. Bonds2

About (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone

(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone (PubChem CID 119472124) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone
PubChem CID119472124
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCNCC3C)c12
InChIInChI=1S/C20H31N5O/c1-12(2)16-10-15(19(26)24-9-8-21-11-13(24)3)17-14(4)23-25(18(17)22-16)20(5,6)7/h10,12-13,21H,8-9,11H2,1-7H3
InChIKeySOGAHWWYXZQMDE-UHFFFAOYSA-N
XLogP3.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone (CID 119472124) is (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCNCC3C)c12.
What is the InChIKey of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone?
The InChIKey is SOGAHWWYXZQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-12(2)16-10-15(19(26)24-9-8-21-11-13(24)3)17-14(4)23-25(18(17)22-16)20(5,6)7/h10,12-13,21H,8-9,11H2,1-7H3.
What are the key properties of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone?
(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119472124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).