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

C13H12F3N3O2 — CID 2988678

IUPAC[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)12(21)6-10(8-3-4-8)18-19(12)11(20)9-2-1-5-17-7-9/h1-2,5,7-8,21H,3-4,6H2
InChIKeyQOKMFADAFNKJQC-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.94
Rot. Bonds2

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

[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 2988678) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID2988678
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)12(21)6-10(8-3-4-8)18-19(12)11(20)9-2-1-5-17-7-9/h1-2,5,7-8,21H,3-4,6H2
InChIKeyQOKMFADAFNKJQC-UHFFFAOYSA-N
XLogP1.94
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 2988678) is [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is QOKMFADAFNKJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)12(21)6-10(8-3-4-8)18-19(12)11(20)9-2-1-5-17-7-9/h1-2,5,7-8,21H,3-4,6H2.
What are the key properties of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 299.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 2988678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).