3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile

C13H12FN3O2 — CID 2980193

IUPAC3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile
SMILESCC1=NN(C(=O)CC#N)C(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C13H12FN3O2/c1-9-8-13(19,10-2-4-11(14)5-3-10)17(16-9)12(18)6-7-15/h2-5,19H,6,8H2,1H3
InChIKeyJKLCIRGQNXJDMB-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.49
Rot. Bonds2

About 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile

3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile (PubChem CID 2980193) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile
PubChem CID2980193
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile
SMILESCC1=NN(C(=O)CC#N)C(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C13H12FN3O2/c1-9-8-13(19,10-2-4-11(14)5-3-10)17(16-9)12(18)6-7-15/h2-5,19H,6,8H2,1H3
InChIKeyJKLCIRGQNXJDMB-UHFFFAOYSA-N
XLogP1.49
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile (CID 2980193) is 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile is CC1=NN(C(=O)CC#N)C(O)(c2ccc(F)cc2)C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile?
The InChIKey is JKLCIRGQNXJDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-9-8-13(19,10-2-4-11(14)5-3-10)17(16-9)12(18)6-7-15/h2-5,19H,6,8H2,1H3.
What are the key properties of 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile?
3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile has a molecular weight of 261.26 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2980193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).