(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one

C12H15IN2O — CID 118161707

IUPAC(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C12H15IN2O/c1-6(2)15-10(5-11(13)14-15)12-8-3-7(16)4-9(8)12/h5-6,8-9,12H,3-4H2,1-2H3/t8-,9+,12?
InChIKeyFMKFFMREMSEBSD-USUYBEQLSA-N
MW330.17 g/mol
LogP2.76
Rot. Bonds2

About (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one

(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one (PubChem CID 118161707) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one
PubChem CID118161707
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C12H15IN2O/c1-6(2)15-10(5-11(13)14-15)12-8-3-7(16)4-9(8)12/h5-6,8-9,12H,3-4H2,1-2H3/t8-,9+,12?
InChIKeyFMKFFMREMSEBSD-USUYBEQLSA-N
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 118161569
5-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 118161606
5-(3-Fluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
CID 140678163
5-(3,3-Difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
CID 140678169
6-[1-(2,2-Difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one
CID 168906873
(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906940
4-[1-Cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906990
(3R)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906997
4-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907004
4-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907097
4-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexan-1-one
CID 168907150
3-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907157

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one (CID 118161707) is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one is CC(C)n1nc(I)cc1C1[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one?
The InChIKey is FMKFFMREMSEBSD-USUYBEQLSA-N. The full InChI is InChI=1S/C12H15IN2O/c1-6(2)15-10(5-11(13)14-15)12-8-3-7(16)4-9(8)12/h5-6,8-9,12H,3-4H2,1-2H3/t8-,9+,12?.
What are the key properties of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one?
(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one has a molecular weight of 330.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 118161707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).