2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C12H21N3 — CID 58540360

IUPAC2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCN1CCCn2nc(C(C)(C)C)cc2C1
InChIInChI=1S/C12H21N3/c1-12(2,3)11-8-10-9-14(4)6-5-7-15(10)13-11/h8H,5-7,9H2,1-4H3
InChIKeyZGFVRRPMZKWLCB-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.02
Rot. Bonds

About 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 58540360) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID58540360
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCN1CCCn2nc(C(C)(C)C)cc2C1
InChIInChI=1S/C12H21N3/c1-12(2,3)11-8-10-9-14(4)6-5-7-15(10)13-11/h8H,5-7,9H2,1-4H3
InChIKeyZGFVRRPMZKWLCB-UHFFFAOYSA-N
XLogP2.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 58540360) is 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CN1CCCn2nc(C(C)(C)C)cc2C1.
What is the InChIKey of 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is ZGFVRRPMZKWLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-12(2,3)11-8-10-9-14(4)6-5-7-15(10)13-11/h8H,5-7,9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 207.32 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 58540360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).