3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole

C11H18N2 — CID 123686375

IUPAC3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
SMILESCCc1nn(C)c2c1CCCCC2
InChIInChI=1S/C11H18N2/c1-3-10-9-7-5-4-6-8-11(9)13(2)12-10/h3-8H2,1-2H3
InChIKeyBERBXUCBRGHYDY-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.25
Rot. Bonds1

About 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole

3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole (PubChem CID 123686375) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
PubChem CID123686375
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
SMILESCCc1nn(C)c2c1CCCCC2
InChIInChI=1S/C11H18N2/c1-3-10-9-7-5-4-6-8-11(9)13(2)12-10/h3-8H2,1-2H3
InChIKeyBERBXUCBRGHYDY-UHFFFAOYSA-N
XLogP2.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole?
The IUPAC name of 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole (CID 123686375) is 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole is CCc1nn(C)c2c1CCCCC2.
What is the InChIKey of 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole?
The InChIKey is BERBXUCBRGHYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-10-9-7-5-4-6-8-11(9)13(2)12-10/h3-8H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole?
3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole has a molecular weight of 178.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole is sourced from PubChem (CID 123686375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).