tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C18H21FN4O3 — CID 110476693

IUPACtert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC(=O)c3cccc(F)c3)n[nH]c2C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)23-8-7-13-14(10-23)21-22-15(13)20-16(24)11-5-4-6-12(19)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,20,21,22,24)
InChIKeyGTOALGKJEYMOAP-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 110476693) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID110476693
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nametert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC(=O)c3cccc(F)c3)n[nH]c2C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)23-8-7-13-14(10-23)21-22-15(13)20-16(24)11-5-4-6-12(19)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,20,21,22,24)
InChIKeyGTOALGKJEYMOAP-UHFFFAOYSA-N
XLogP3.09
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 110476693) is tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(NC(=O)c3cccc(F)c3)n[nH]c2C1.
What is the InChIKey of tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is GTOALGKJEYMOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)23-8-7-13-14(10-23)21-22-15(13)20-16(24)11-5-4-6-12(19)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,20,21,22,24).
What are the key properties of tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 110476693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).