4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H29N5O2 — CID 72844033

IUPAC4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1cc(C(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)n(C)n1
InChIInChI=1S/C18H29N5O2/c1-5-14-12-15(22(4)19-14)17(25)23-11-10-21(3)18(13-23)7-6-16(24)20(2)9-8-18/h12H,5-11,13H2,1-4H3
InChIKeyPTURMYXFQIYPEU-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.75
Rot. Bonds2

About 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72844033) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72844033
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1cc(C(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)n(C)n1
InChIInChI=1S/C18H29N5O2/c1-5-14-12-15(22(4)19-14)17(25)23-11-10-21(3)18(13-23)7-6-16(24)20(2)9-8-18/h12H,5-11,13H2,1-4H3
InChIKeyPTURMYXFQIYPEU-UHFFFAOYSA-N
XLogP0.75
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72844033) is 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCc1cc(C(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)n(C)n1.
What is the InChIKey of 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is PTURMYXFQIYPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-14-12-15(22(4)19-14)17(25)23-11-10-21(3)18(13-23)7-6-16(24)20(2)9-8-18/h12H,5-11,13H2,1-4H3.
What are the key properties of 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 347.46 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methylpyrazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72844033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).