tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate

C13H22N4O2 — CID 83866798

IUPACtert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CN)c2CC1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-16-11(9)8-14/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyNFXYRAPFANUCTO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate

tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate (PubChem CID 83866798) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
PubChem CID83866798
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CN)c2CC1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-16-11(9)8-14/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyNFXYRAPFANUCTO-UHFFFAOYSA-N
XLogP1.20
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435416
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate (CID 83866798) is tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(CN)c2CC1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is NFXYRAPFANUCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-16-11(9)8-14/h4-8,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 83866798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).