[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

C14H16F3N3O2 — CID 571550

IUPAC[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)6-11-7-13(22,14(15,16)17)20(19-11)12(21)10-4-3-5-18-8-10/h3-5,8-9,22H,6-7H2,1-2H3
InChIKeyLVULEVTURKCEMW-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.58
Rot. Bonds3

About [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 571550) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID571550
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)6-11-7-13(22,14(15,16)17)20(19-11)12(21)10-4-3-5-18-8-10/h3-5,8-9,22H,6-7H2,1-2H3
InChIKeyLVULEVTURKCEMW-UHFFFAOYSA-N
XLogP2.58
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 571550) is [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is CC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is LVULEVTURKCEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-9(2)6-11-7-13(22,14(15,16)17)20(19-11)12(21)10-4-3-5-18-8-10/h3-5,8-9,22H,6-7H2,1-2H3.
What are the key properties of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 315.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 571550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).