4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol

C16H18FN3O2 — CID 126601282

IUPAC4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol
SMILESCC1=CC(c2c(C)ccn2C)N(c2ccc(O)cc2F)N1O
InChIInChI=1S/C16H18FN3O2/c1-10-6-7-18(3)16(10)15-8-11(2)20(22)19(15)14-5-4-12(21)9-13(14)17/h4-9,15,21-22H,1-3H3
InChIKeySHXJCEFTEGLGPM-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.25
Rot. Bonds2

About 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol

4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol (PubChem CID 126601282) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol
PubChem CID126601282
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol
SMILESCC1=CC(c2c(C)ccn2C)N(c2ccc(O)cc2F)N1O
InChIInChI=1S/C16H18FN3O2/c1-10-6-7-18(3)16(10)15-8-11(2)20(22)19(15)14-5-4-12(21)9-13(14)17/h4-9,15,21-22H,1-3H3
InChIKeySHXJCEFTEGLGPM-UHFFFAOYSA-N
XLogP3.25
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol?
The IUPAC name of 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol (CID 126601282) is 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol is CC1=CC(c2c(C)ccn2C)N(c2ccc(O)cc2F)N1O.
What is the InChIKey of 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol?
The InChIKey is SHXJCEFTEGLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-6-7-18(3)16(10)15-8-11(2)20(22)19(15)14-5-4-12(21)9-13(14)17/h4-9,15,21-22H,1-3H3.
What are the key properties of 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol?
4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol has a molecular weight of 303.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol is sourced from PubChem (CID 126601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).