4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide

C13H12F3N3O3 — CID 4100986

IUPAC4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide
SMILESCC1=NN(C(=O)c2ccc(C(N)=O)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12F3N3O3/c1-7-6-12(22,13(14,15)16)19(18-7)11(21)9-4-2-8(3-5-9)10(17)20/h2-5,22H,6H2,1H3,(H2,17,20)
InChIKeyQFFGZIZXGFUJCH-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.26
Rot. Bonds2

About 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide

4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide (PubChem CID 4100986) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide.

Molecular Properties

Compound Name4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide
PubChem CID4100986
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide
SMILESCC1=NN(C(=O)c2ccc(C(N)=O)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12F3N3O3/c1-7-6-12(22,13(14,15)16)19(18-7)11(21)9-4-2-8(3-5-9)10(17)20/h2-5,22H,6H2,1H3,(H2,17,20)
InChIKeyQFFGZIZXGFUJCH-UHFFFAOYSA-N
XLogP1.26
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide?
The IUPAC name of 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide (CID 4100986) is 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide.
What is the SMILES notation for 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide?
The canonical SMILES for 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide is CC1=NN(C(=O)c2ccc(C(N)=O)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide?
The InChIKey is QFFGZIZXGFUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7-6-12(22,13(14,15)16)19(18-7)11(21)9-4-2-8(3-5-9)10(17)20/h2-5,22H,6H2,1H3,(H2,17,20).
What are the key properties of 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide?
4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide has a molecular weight of 315.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]benzamide is sourced from PubChem (CID 4100986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).