tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C17H21FN4O2 — CID 118048270

IUPACtert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nc(-c3ccccn3)c(F)c2C1
InChIInChI=1S/C17H21FN4O2/c1-17(2,3)24-16(23)21-9-6-10-22-13(11-21)14(18)15(20-22)12-7-4-5-8-19-12/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyXVGXKMFBFJOZJA-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 118048270) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID118048270
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Nametert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nc(-c3ccccn3)c(F)c2C1
InChIInChI=1S/C17H21FN4O2/c1-17(2,3)24-16(23)21-9-6-10-22-13(11-21)14(18)15(20-22)12-7-4-5-8-19-12/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyXVGXKMFBFJOZJA-UHFFFAOYSA-N
XLogP3.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(pyridin-4-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588462
2-(4-methylpyrazol-1-yl)-N-propyl-N-(2-pyridin-2-ylethyl)acetamide
CID 49030630
1-[2-(4-Fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone
CID 53186311
1-[2-(Pyridin-3-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 71686886
7-(Cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118745245
tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 25147704
tert-butyl 4-[1-(2-fluoropyridin-3-yl)-1H-[1,2,3]-triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 58945857
Tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
US10030012, Example 64
CID 78318255
tert-butyl 4-bromo-3-(pyridin-2-yl)-1H-pyrazole-1-carboxylate
CID 137945316
Tert-butyl 4-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 138974176
Tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 154713308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 118048270) is tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCn2nc(-c3ccccn3)c(F)c2C1.
What is the InChIKey of tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is XVGXKMFBFJOZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-17(2,3)24-16(23)21-9-6-10-22-13(11-21)14(18)15(20-22)12-7-4-5-8-19-12/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 118048270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).