2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile

C14H12N4O2 — CID 4073989

IUPAC2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1cccc(O)c1)C(C#N)C#N
InChIInChI=1S/C14H12N4O2/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(19)5-9/h2-5,10,12-13,19H,1H3,(H,18,20)
InChIKeyUZUDAODOFGXTHK-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.26
Rot. Bonds3

About 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile

2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 4073989) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID4073989
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1cccc(O)c1)C(C#N)C#N
InChIInChI=1S/C14H12N4O2/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(19)5-9/h2-5,10,12-13,19H,1H3,(H,18,20)
InChIKeyUZUDAODOFGXTHK-UHFFFAOYSA-N
XLogP1.26
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 4073989) is 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is CC1=NNC(=O)C1C(c1cccc(O)c1)C(C#N)C#N.
What is the InChIKey of 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is UZUDAODOFGXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(19)5-9/h2-5,10,12-13,19H,1H3,(H,18,20).
What are the key properties of 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 268.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 4073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).