1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol

C12H19BrF3N3O2 — CID 103147566

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C(O)CCOCC(F)(F)F
InChIInChI=1S/C12H19BrF3N3O2/c1-18(2)4-5-19-11(9(13)7-17-19)10(20)3-6-21-8-12(14,15)16/h7,10,20H,3-6,8H2,1-2H3
InChIKeyFRTHNLQFKPYXJS-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.21
Rot. Bonds8

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103147566) has the molecular formula C12H19BrF3N3O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103147566
Molecular FormulaC12H19BrF3N3O2
Molecular Weight374.20 g/mol
Exact Mass373.06
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C(O)CCOCC(F)(F)F
InChIInChI=1S/C12H19BrF3N3O2/c1-18(2)4-5-19-11(9(13)7-17-19)10(20)3-6-21-8-12(14,15)16/h7,10,20H,3-6,8H2,1-2H3
InChIKeyFRTHNLQFKPYXJS-UHFFFAOYSA-N
XLogP2.21
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(diethylamino)propan-1-ol
CID 114644599
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148166
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-bromophenyl)ethanol
CID 114643468
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-bromophenyl)ethanol
CID 114642923
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol
CID 115834987
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 105127949

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103147566) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol is CN(C)CCn1ncc(Br)c1C(O)CCOCC(F)(F)F.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is FRTHNLQFKPYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3O2/c1-18(2)4-5-19-11(9(13)7-17-19)10(20)3-6-21-8-12(14,15)16/h7,10,20H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 374.20 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103147566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).