1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol

C9H13BrF3N3O — CID 114643507

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-15(2)3-4-16-7(6(10)5-14-16)8(17)9(11,12)13/h5,8,17H,3-4H2,1-2H3
InChIKeyHZQFICVUVWKFCE-UHFFFAOYSA-N
MW316.12 g/mol
LogP1.80
Rot. Bonds4

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 114643507) has the molecular formula C9H13BrF3N3O and a molecular weight of 316.12 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
PubChem CID114643507
Molecular FormulaC9H13BrF3N3O
Molecular Weight316.12 g/mol
Exact Mass315.02
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-15(2)3-4-16-7(6(10)5-14-16)8(17)9(11,12)13/h5,8,17H,3-4H2,1-2H3
InChIKeyHZQFICVUVWKFCE-UHFFFAOYSA-N
XLogP1.80
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-bromo-1-propylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 104940519
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]-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147566
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(diethylamino)propan-1-ol
CID 114644599
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-bromophenyl)ethanol
CID 114642923
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 114656523
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-1,3-thiazol-2-yl)methanol
CID 107124936
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromo-5-fluorophenyl)methanol
CID 115834985
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methoxycyclopentyl)methanol
CID 114645500
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-ethylfuran-2-yl)methanol
CID 114635196

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol (CID 114643507) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol is CN(C)CCn1ncc(Br)c1C(O)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is HZQFICVUVWKFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O/c1-15(2)3-4-16-7(6(10)5-14-16)8(17)9(11,12)13/h5,8,17H,3-4H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 316.12 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 114643507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).