(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C15H26N4 — CID 50981681

IUPAC(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1cc(CN2CC[C@H]3CC[C@@H](C2)N3)[nH]n1
InChIInChI=1S/C15H26N4/c1-15(2,3)14-8-13(17-18-14)10-19-7-6-11-4-5-12(9-19)16-11/h8,11-12,16H,4-7,9-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyBLFDAHGQAGWSAU-NEPJUHHUSA-N
MW262.40 g/mol
LogP2.03
Rot. Bonds2

About (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50981681) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50981681
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1cc(CN2CC[C@H]3CC[C@@H](C2)N3)[nH]n1
InChIInChI=1S/C15H26N4/c1-15(2,3)14-8-13(17-18-14)10-19-7-6-11-4-5-12(9-19)16-11/h8,11-12,16H,4-7,9-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyBLFDAHGQAGWSAU-NEPJUHHUSA-N
XLogP2.03
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 50981681) is (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is CC(C)(C)c1cc(CN2CC[C@H]3CC[C@@H](C2)N3)[nH]n1.
What is the InChIKey of (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is BLFDAHGQAGWSAU-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26N4/c1-15(2,3)14-8-13(17-18-14)10-19-7-6-11-4-5-12(9-19)16-11/h8,11-12,16H,4-7,9-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 262.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50981681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).