1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C11H11N5O2 — CID 112672167

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1nn(C)cc1Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H11N5O2/c1-7-9(4-15(2)14-7)6-16-5-8(3-12)10(17)13-11(16)18/h4-5H,6H2,1-2H3,(H,13,17,18)
InChIKeyPXVUHORCMGCIRR-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.50
Rot. Bonds2

About 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 112672167) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID112672167
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1nn(C)cc1Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H11N5O2/c1-7-9(4-15(2)14-7)6-16-5-8(3-12)10(17)13-11(16)18/h4-5H,6H2,1-2H3,(H,13,17,18)
InChIKeyPXVUHORCMGCIRR-UHFFFAOYSA-N
XLogP-0.50
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 112672167) is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is Cc1nn(C)cc1Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is PXVUHORCMGCIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-7-9(4-15(2)14-7)6-16-5-8(3-12)10(17)13-11(16)18/h4-5H,6H2,1-2H3,(H,13,17,18).
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 245.24 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 112672167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).