ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole

C16H28N2 — CID 144866119

IUPACethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole
SMILESC=C1CC2C[C@H]2C1.CC.Cc1ccn(C(C)C)n1
InChIInChI=1S/C7H12N2.C7H10.C2H6/c1-6(2)9-5-4-7(3)8-9;1-5-2-6-4-7(6)3-5;1-2/h4-6H,1-3H3;6-7H,1-4H2;1-2H3/t;6-,7?;/m.1./s1
InChIKeyDFUSVMMNSUYLBG-MVMAJDNYSA-N
MW248.41 g/mol
LogP4.77
Rot. Bonds1

About ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole

ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole (PubChem CID 144866119) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Nameethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole
PubChem CID144866119
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Nameethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole
SMILESC=C1CC2C[C@H]2C1.CC.Cc1ccn(C(C)C)n1
InChIInChI=1S/C7H12N2.C7H10.C2H6/c1-6(2)9-5-4-7(3)8-9;1-5-2-6-4-7(6)3-5;1-2/h4-6H,1-3H3;6-7H,1-4H2;1-2H3/t;6-,7?;/m.1./s1
InChIKeyDFUSVMMNSUYLBG-MVMAJDNYSA-N
XLogP4.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole (CID 144866119) is ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole is C=C1CC2C[C@H]2C1.CC.Cc1ccn(C(C)C)n1.
What is the InChIKey of ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole?
The InChIKey is DFUSVMMNSUYLBG-MVMAJDNYSA-N. The full InChI is InChI=1S/C7H12N2.C7H10.C2H6/c1-6(2)9-5-4-7(3)8-9;1-5-2-6-4-7(6)3-5;1-2/h4-6H,1-3H3;6-7H,1-4H2;1-2H3/t;6-,7?;/m.1./s1.
What are the key properties of ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole?
ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole has a molecular weight of 248.41 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5S)-3-methylidenebicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 144866119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).