3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile

C13H13N3O2 — CID 2987162

IUPAC3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile
SMILESCC1=NN(C(=O)CC#N)C(O)(c2ccccc2)C1
InChIInChI=1S/C13H13N3O2/c1-10-9-13(18,11-5-3-2-4-6-11)16(15-10)12(17)7-8-14/h2-6,18H,7,9H2,1H3
InChIKeySBIWEZIVEYMXOT-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.35
Rot. Bonds2

About 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile

3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile (PubChem CID 2987162) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile
PubChem CID2987162
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile
SMILESCC1=NN(C(=O)CC#N)C(O)(c2ccccc2)C1
InChIInChI=1S/C13H13N3O2/c1-10-9-13(18,11-5-3-2-4-6-11)16(15-10)12(17)7-8-14/h2-6,18H,7,9H2,1H3
InChIKeySBIWEZIVEYMXOT-UHFFFAOYSA-N
XLogP1.35
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile (CID 2987162) is 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile is CC1=NN(C(=O)CC#N)C(O)(c2ccccc2)C1.
What is the InChIKey of 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile?
The InChIKey is SBIWEZIVEYMXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10-9-13(18,11-5-3-2-4-6-11)16(15-10)12(17)7-8-14/h2-6,18H,7,9H2,1H3.
What are the key properties of 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile?
3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile has a molecular weight of 243.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2987162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).