2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide

C12H19N3O — CID 20892501

IUPAC2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
SMILESCNC(=O)Cn1cc2c(n1)CCCCCC2
InChIInChI=1S/C12H19N3O/c1-13-12(16)9-15-8-10-6-4-2-3-5-7-11(10)14-15/h8H,2-7,9H2,1H3,(H,13,16)
InChIKeyAEEWLHJSAMKUEV-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.29
Rot. Bonds2

About 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide

2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide (PubChem CID 20892501) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
PubChem CID20892501
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
SMILESCNC(=O)Cn1cc2c(n1)CCCCCC2
InChIInChI=1S/C12H19N3O/c1-13-12(16)9-15-8-10-6-4-2-3-5-7-11(10)14-15/h8H,2-7,9H2,1H3,(H,13,16)
InChIKeyAEEWLHJSAMKUEV-UHFFFAOYSA-N
XLogP1.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The IUPAC name of 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide (CID 20892501) is 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide is CNC(=O)Cn1cc2c(n1)CCCCCC2.
What is the InChIKey of 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The InChIKey is AEEWLHJSAMKUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-13-12(16)9-15-8-10-6-4-2-3-5-7-11(10)14-15/h8H,2-7,9H2,1H3,(H,13,16).
What are the key properties of 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide has a molecular weight of 221.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide is sourced from PubChem (CID 20892501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).