(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C17H24N4O2 — CID 134804402

IUPAC(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C17H24N4O2/c1-2-20-7-6-14(18-20)17(23)19-9-12-8-13(11-19)15-4-3-5-16(22)21(15)10-12/h6-7,12-13,15H,2-5,8-11H2,1H3/t12?,13?,15-/m1/s1
InChIKeyISSWFAAVNQXMQD-SSDMNJCBSA-N
MW316.40 g/mol
LogP1.38
Rot. Bonds2

About (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804402) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804402
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C17H24N4O2/c1-2-20-7-6-14(18-20)17(23)19-9-12-8-13(11-19)15-4-3-5-16(22)21(15)10-12/h6-7,12-13,15H,2-5,8-11H2,1H3/t12?,13?,15-/m1/s1
InChIKeyISSWFAAVNQXMQD-SSDMNJCBSA-N
XLogP1.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804402) is (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCn1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)n1.
What is the InChIKey of (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ISSWFAAVNQXMQD-SSDMNJCBSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-20-7-6-14(18-20)17(23)19-9-12-8-13(11-19)15-4-3-5-16(22)21(15)10-12/h6-7,12-13,15H,2-5,8-11H2,1H3/t12?,13?,15-/m1/s1.
What are the key properties of (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 316.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-(1-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).