1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C15H24N4O — CID 70784576

IUPAC1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H24N4O/c1-10-14(11(2)18(3)17-10)6-7-15(20)19-8-12-4-5-13(9-19)16-12/h12-13,16H,4-9H2,1-3H3/t12-,13+
InChIKeyBECMBJHTXVWLIB-BETUJISGSA-N
MW276.38 g/mol
LogP0.93
Rot. Bonds3

About 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70784576) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70784576
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H24N4O/c1-10-14(11(2)18(3)17-10)6-7-15(20)19-8-12-4-5-13(9-19)16-12/h12-13,16H,4-9H2,1-3H3/t12-,13+
InChIKeyBECMBJHTXVWLIB-BETUJISGSA-N
XLogP0.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70784576) is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is BECMBJHTXVWLIB-BETUJISGSA-N. The full InChI is InChI=1S/C15H24N4O/c1-10-14(11(2)18(3)17-10)6-7-15(20)19-8-12-4-5-13(9-19)16-12/h12-13,16H,4-9H2,1-3H3/t12-,13+.
What are the key properties of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70784576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).