2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile

C15H11N5O2 — CID 53497939

IUPAC2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(Cn3cccn3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H11N5O2/c16-8-12-10-20(15(22)18-14(12)21)13-4-1-3-11(7-13)9-19-6-2-5-17-19/h1-7,10H,9H2,(H,18,21,22)
InChIKeyRMZSIGIGOQAWLZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP0.64
Rot. Bonds3

About 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 53497939) has the molecular formula C15H11N5O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID53497939
Molecular FormulaC15H11N5O2
Molecular Weight293.29 g/mol
Exact Mass293.09
IUPAC Name2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(Cn3cccn3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H11N5O2/c16-8-12-10-20(15(22)18-14(12)21)13-4-1-3-11(7-13)9-19-6-2-5-17-19/h1-7,10H,9H2,(H,18,21,22)
InChIKeyRMZSIGIGOQAWLZ-UHFFFAOYSA-N
XLogP0.64
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile (CID 53497939) is 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1cn(-c2cccc(Cn3cccn3)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is RMZSIGIGOQAWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2/c16-8-12-10-20(15(22)18-14(12)21)13-4-1-3-11(7-13)9-19-6-2-5-17-19/h1-7,10H,9H2,(H,18,21,22).
What are the key properties of 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 293.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53497939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).