1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol

C18H16F3N3O2 — CID 154931056

IUPAC1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol
SMILESCC(O)(c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c1-17(25,18(19,20)21)13-4-2-3-12(9-13)11-26-14-5-6-15(22-10-14)16-7-8-23-24-16/h2-10,25H,11H2,1H3,(H,23,24)
InChIKeyQGKIKKDLELTJQQ-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.82
Rot. Bonds5

About 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol (PubChem CID 154931056) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol
PubChem CID154931056
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol
SMILESCC(O)(c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c1-17(25,18(19,20)21)13-4-2-3-12(9-13)11-26-14-5-6-15(22-10-14)16-7-8-23-24-16/h2-10,25H,11H2,1H3,(H,23,24)
InChIKeyQGKIKKDLELTJQQ-UHFFFAOYSA-N
XLogP3.82
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol (CID 154931056) is 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol is CC(O)(c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol?
The InChIKey is QGKIKKDLELTJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-17(25,18(19,20)21)13-4-2-3-12(9-13)11-26-14-5-6-15(22-10-14)16-7-8-23-24-16/h2-10,25H,11H2,1H3,(H,23,24).
What are the key properties of 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol has a molecular weight of 363.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propan-2-ol is sourced from PubChem (CID 154931056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).