2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one

C10H14N2O — CID 130031756

IUPAC2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one
SMILESCCn1cc2c(n1)CCCCC2=O
InChIInChI=1S/C10H14N2O/c1-2-12-7-8-9(11-12)5-3-4-6-10(8)13/h7H,2-6H2,1H3
InChIKeyVMTXKAPLEYWPLC-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.81
Rot. Bonds1

About 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one

2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one (PubChem CID 130031756) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one.

Molecular Properties

Compound Name2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one
PubChem CID130031756
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one
SMILESCCn1cc2c(n1)CCCCC2=O
InChIInChI=1S/C10H14N2O/c1-2-12-7-8-9(11-12)5-3-4-6-10(8)13/h7H,2-6H2,1H3
InChIKeyVMTXKAPLEYWPLC-UHFFFAOYSA-N
XLogP1.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one?
The IUPAC name of 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one (CID 130031756) is 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one.
What is the SMILES notation for 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one?
The canonical SMILES for 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one is CCn1cc2c(n1)CCCCC2=O.
What is the InChIKey of 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one?
The InChIKey is VMTXKAPLEYWPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-12-7-8-9(11-12)5-3-4-6-10(8)13/h7H,2-6H2,1H3.
What are the key properties of 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one?
2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one has a molecular weight of 178.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one is sourced from PubChem (CID 130031756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).