5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole

C14H20FIN2O — CID 118161753

IUPAC5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCOCC1(F)C[C@@H]2C(c3cc(I)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C14H20FIN2O/c1-8(2)18-11(4-12(16)17-18)13-9-5-14(15,7-19-3)6-10(9)13/h4,8-10,13H,5-7H2,1-3H3/t9-,10+,13?,14?
InChIKeyOKRLRKVVZSEDSE-XYAOECAESA-N
MW378.23 g/mol
LogP3.55
Rot. Bonds4

About 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole

5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (PubChem CID 118161753) has the molecular formula C14H20FIN2O and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
PubChem CID118161753
Molecular FormulaC14H20FIN2O
Molecular Weight378.23 g/mol
Exact Mass378.06
IUPAC Name5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCOCC1(F)C[C@@H]2C(c3cc(I)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C14H20FIN2O/c1-8(2)18-11(4-12(16)17-18)13-9-5-14(15,7-19-3)6-10(9)13/h4,8-10,13H,5-7H2,1-3H3/t9-,10+,13?,14?
InChIKeyOKRLRKVVZSEDSE-XYAOECAESA-N
XLogP3.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (CID 118161753) is 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is COCC1(F)C[C@@H]2C(c3cc(I)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is OKRLRKVVZSEDSE-XYAOECAESA-N. The full InChI is InChI=1S/C14H20FIN2O/c1-8(2)18-11(4-12(16)17-18)13-9-5-14(15,7-19-3)6-10(9)13/h4,8-10,13H,5-7H2,1-3H3/t9-,10+,13?,14?.
What are the key properties of 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 378.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 118161753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).