2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C10H16N2O2 — CID 66020839

IUPAC2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1CCO)CCCCC2
InChIInChI=1S/C10H16N2O2/c13-7-6-12-10(14)8-4-2-1-3-5-9(8)11-12/h11,13H,1-7H2
InChIKeyNEFCPJYDAWIBQU-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.44
Rot. Bonds2

About 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 66020839) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID66020839
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1CCO)CCCCC2
InChIInChI=1S/C10H16N2O2/c13-7-6-12-10(14)8-4-2-1-3-5-9(8)11-12/h11,13H,1-7H2
InChIKeyNEFCPJYDAWIBQU-UHFFFAOYSA-N
XLogP0.44
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 66020839) is 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is O=c1c2c([nH]n1CCO)CCCCC2.
What is the InChIKey of 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is NEFCPJYDAWIBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c13-7-6-12-10(14)8-4-2-1-3-5-9(8)11-12/h11,13H,1-7H2.
What are the key properties of 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 66020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).