tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate

C12H20N4O2 — CID 137226277

IUPACtert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCNc2[nH]ncc21
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-4-6-13-10-8(9)7-14-16-10/h7,9H,4-6H2,1-3H3,(H,15,17)(H2,13,14,16)
InChIKeyFQQXSSLFVUDKOO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.18
Rot. Bonds1

About tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate

tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate (PubChem CID 137226277) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate
PubChem CID137226277
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCNc2[nH]ncc21
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-4-6-13-10-8(9)7-14-16-10/h7,9H,4-6H2,1-3H3,(H,15,17)(H2,13,14,16)
InChIKeyFQQXSSLFVUDKOO-UHFFFAOYSA-N
XLogP2.18
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
CID 91546648
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl N-[(6S)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
CID 101441663
tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
tert-butyl N-(1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl)carbamate
CID 140878260
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
CID 11728063
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
CID 166571691
tert-butyl N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 178015225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate (CID 137226277) is tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCCNc2[nH]ncc21.
What is the InChIKey of tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate?
The InChIKey is FQQXSSLFVUDKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-9-5-4-6-13-10-8(9)7-14-16-10/h7,9H,4-6H2,1-3H3,(H,15,17)(H2,13,14,16).
What are the key properties of tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate?
tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate has a molecular weight of 252.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,4,5,6,7,8-hexahydropyrazolo[5,4-b]azepin-4-yl)carbamate is sourced from PubChem (CID 137226277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).