5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole

C9H10BrF3N2O — CID 170160052

IUPAC5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C2OCCC[C@@H]2Br)[nH]n1
InChIInChI=1S/C9H10BrF3N2O/c10-5-2-1-3-16-8(5)6-4-7(15-14-6)9(11,12)13/h4-5,8H,1-3H2,(H,14,15)/t5-,8?/m0/s1
InChIKeyMPSJPXIFYAGCLA-NTFOPCPOSA-N
MW299.09 g/mol
LogP3.04
Rot. Bonds1

About 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole

5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 170160052) has the molecular formula C9H10BrF3N2O and a molecular weight of 299.09 g/mol. Its IUPAC name is 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
PubChem CID170160052
Molecular FormulaC9H10BrF3N2O
Molecular Weight299.09 g/mol
Exact Mass297.99
IUPAC Name5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C2OCCC[C@@H]2Br)[nH]n1
InChIInChI=1S/C9H10BrF3N2O/c10-5-2-1-3-16-8(5)6-4-7(15-14-6)9(11,12)13/h4-5,8H,1-3H2,(H,14,15)/t5-,8?/m0/s1
InChIKeyMPSJPXIFYAGCLA-NTFOPCPOSA-N
XLogP3.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551963
[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744230
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744580
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744626
3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
CID 126763985
5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole
CID 139536985
4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole
CID 142591226
5-(1-methoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 173960783
5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 2776676
5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 97290888
5-methyl-3-[(1S)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 97290889
5-[(1S)-1-ethoxyethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 124638326

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole (CID 170160052) is 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(C2OCCC[C@@H]2Br)[nH]n1.
What is the InChIKey of 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MPSJPXIFYAGCLA-NTFOPCPOSA-N. The full InChI is InChI=1S/C9H10BrF3N2O/c10-5-2-1-3-16-8(5)6-4-7(15-14-6)9(11,12)13/h4-5,8H,1-3H2,(H,14,15)/t5-,8?/m0/s1.
What are the key properties of 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole?
5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 299.09 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 170160052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).