2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile

C13H13N3O2 — CID 116817716

IUPAC2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
SMILESCOc1ccc(N2N=C(C)C(CC#N)C2=O)cc1
InChIInChI=1S/C13H13N3O2/c1-9-12(7-8-14)13(17)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,12H,7H2,1-2H3
InChIKeyPXEUQMYSPVTKTL-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.95
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile

2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile (PubChem CID 116817716) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
PubChem CID116817716
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
SMILESCOc1ccc(N2N=C(C)C(CC#N)C2=O)cc1
InChIInChI=1S/C13H13N3O2/c1-9-12(7-8-14)13(17)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,12H,7H2,1-2H3
InChIKeyPXEUQMYSPVTKTL-UHFFFAOYSA-N
XLogP1.95
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile (CID 116817716) is 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile is COc1ccc(N2N=C(C)C(CC#N)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile?
The InChIKey is PXEUQMYSPVTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-12(7-8-14)13(17)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,12H,7H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile?
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 116817716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).