tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C19H32N6O3 — CID 112532479

IUPACtert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCN1CCN(CCC(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C19H32N6O3/c1-19(2,3)28-18(27)25-8-5-14-15(13-25)21-22-17(14)20-16(26)6-7-24-11-9-23(4)10-12-24/h5-13H2,1-4H3,(H2,20,21,22,26)
InChIKeyGBTBPSGBYOKZQQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.28
Rot. Bonds4

About tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 112532479) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID112532479
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCN1CCN(CCC(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C19H32N6O3/c1-19(2,3)28-18(27)25-8-5-14-15(13-25)21-22-17(14)20-16(26)6-7-24-11-9-23(4)10-12-24/h5-13H2,1-4H3,(H2,20,21,22,26)
InChIKeyGBTBPSGBYOKZQQ-UHFFFAOYSA-N
XLogP1.28
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 112532479) is tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CN1CCN(CCC(=O)Nc2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is GBTBPSGBYOKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-19(2,3)28-18(27)25-8-5-14-15(13-25)21-22-17(14)20-16(26)6-7-24-11-9-23(4)10-12-24/h5-13H2,1-4H3,(H2,20,21,22,26).
What are the key properties of tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 112532479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).