(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C13H18N4O3 — CID 155914525

IUPAC(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1n[nH]c(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C13H18N4O3/c1-7-11(8(2)16-15-7)13(19)17-3-9-5-20-6-10(4-17)14-12(9)18/h9-10H,3-6H2,1-2H3,(H,14,18)(H,15,16)/t9-,10+/m1/s1
InChIKeyXQCBXBILXGKRBA-ZJUUUORDSA-N
MW278.31 g/mol
LogP-0.39
Rot. Bonds1

About (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155914525) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155914525
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1n[nH]c(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C13H18N4O3/c1-7-11(8(2)16-15-7)13(19)17-3-9-5-20-6-10(4-17)14-12(9)18/h9-10H,3-6H2,1-2H3,(H,14,18)(H,15,16)/t9-,10+/m1/s1
InChIKeyXQCBXBILXGKRBA-ZJUUUORDSA-N
XLogP-0.39
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155914525) is (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1n[nH]c(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2.
What is the InChIKey of (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is XQCBXBILXGKRBA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7-11(8(2)16-15-7)13(19)17-3-9-5-20-6-10(4-17)14-12(9)18/h9-10H,3-6H2,1-2H3,(H,14,18)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 278.31 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155914525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).