1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

C9H9BrF6N2O — CID 103312636

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCCn1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9BrF6N2O/c1-2-18-5(4(10)3-17-18)6(19)7(8(11,12)13)9(14,15)16/h3,6-7,19H,2H2,1H3
InChIKeyKDXNXHLPFKZANS-UHFFFAOYSA-N
MW355.08 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (PubChem CID 103312636) has the molecular formula C9H9BrF6N2O and a molecular weight of 355.08 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
PubChem CID103312636
Molecular FormulaC9H9BrF6N2O
Molecular Weight355.08 g/mol
Exact Mass353.98
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCCn1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9BrF6N2O/c1-2-18-5(4(10)3-17-18)6(19)7(8(11,12)13)9(14,15)16/h3,6-7,19H,2H2,1H3
InChIKeyKDXNXHLPFKZANS-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.08
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (CID 103312636) is 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is CCn1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The InChIKey is KDXNXHLPFKZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF6N2O/c1-2-18-5(4(10)3-17-18)6(19)7(8(11,12)13)9(14,15)16/h3,6-7,19H,2H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol has a molecular weight of 355.08 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 103312636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).