3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

C13H22N2 — CID 59453579

IUPAC3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
SMILESCC(C)(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C13H22N2/c1-13(2,3)9-12-10-7-5-4-6-8-11(10)14-15-12/h4-9H2,1-3H3,(H,14,15)
InChIKeyQJZZJWBZXQKIMY-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.27
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (PubChem CID 59453579) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
PubChem CID59453579
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
SMILESCC(C)(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C13H22N2/c1-13(2,3)9-12-10-7-5-4-6-8-11(10)14-15-12/h4-9H2,1-3H3,(H,14,15)
InChIKeyQJZZJWBZXQKIMY-UHFFFAOYSA-N
XLogP3.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (CID 59453579) is 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is CC(C)(C)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The InChIKey is QJZZJWBZXQKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-13(2,3)9-12-10-7-5-4-6-8-11(10)14-15-12/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole has a molecular weight of 206.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is sourced from PubChem (CID 59453579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).