tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

C19H28N4O5 — CID 25029300

IUPACtert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)CCC1
InChIInChI=1S/C19H28N4O5/c1-5-27-16(25)19(7-6-8-19)21-15(24)13-11-23(17(26)28-18(2,3)4)10-12-9-20-22-14(12)13/h9,13H,5-8,10-11H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyLFKQTLDRPMVQCH-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 25029300) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID25029300
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Nametert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)CCC1
InChIInChI=1S/C19H28N4O5/c1-5-27-16(25)19(7-6-8-19)21-15(24)13-11-23(17(26)28-18(2,3)4)10-12-9-20-22-14(12)13/h9,13H,5-8,10-11H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyLFKQTLDRPMVQCH-UHFFFAOYSA-N
XLogP1.85
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 25029300) is tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is CCOC(=O)C1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)CCC1.
What is the InChIKey of tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LFKQTLDRPMVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-5-27-16(25)19(7-6-8-19)21-15(24)13-11-23(17(26)28-18(2,3)4)10-12-9-20-22-14(12)13/h9,13H,5-8,10-11H2,1-4H3,(H,20,22)(H,21,24).
What are the key properties of tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 25029300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).