1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C11H16ClF3N2O2 — CID 103147616

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC(C)n1ncc(Cl)c1C(O)CCOCC(F)(F)F
InChIInChI=1S/C11H16ClF3N2O2/c1-7(2)17-10(8(12)5-16-17)9(18)3-4-19-6-11(13,14)15/h5,7,9,18H,3-4,6H2,1-2H3
InChIKeyBHMPTTUICLRHQM-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.12
Rot. Bonds6

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103147616) has the molecular formula C11H16ClF3N2O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103147616
Molecular FormulaC11H16ClF3N2O2
Molecular Weight300.71 g/mol
Exact Mass300.09
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC(C)n1ncc(Cl)c1C(O)CCOCC(F)(F)F
InChIInChI=1S/C11H16ClF3N2O2/c1-7(2)17-10(8(12)5-16-17)9(18)3-4-19-6-11(13,14)15/h5,7,9,18H,3-4,6H2,1-2H3
InChIKeyBHMPTTUICLRHQM-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103147616) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is CC(C)n1ncc(Cl)c1C(O)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is BHMPTTUICLRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2O2/c1-7(2)17-10(8(12)5-16-17)9(18)3-4-19-6-11(13,14)15/h5,7,9,18H,3-4,6H2,1-2H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 300.71 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103147616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).