1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

C14H17N5O4 — CID 87724930

IUPAC1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O
InChIInChI=1S/C14H17N5O4/c1-4-17-11(7-6-10-8-15-16(3)9-10)12(19(22)23)13(20)18(5-2)14(17)21/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyUAXCJHVMTUGLJL-VOTSOKGWSA-N
MW319.32 g/mol
LogP0.86
Rot. Bonds5

About 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87724930) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87724930
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O
InChIInChI=1S/C14H17N5O4/c1-4-17-11(7-6-10-8-15-16(3)9-10)12(19(22)23)13(20)18(5-2)14(17)21/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyUAXCJHVMTUGLJL-VOTSOKGWSA-N
XLogP0.86
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87724930) is 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is CCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is UAXCJHVMTUGLJL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-4-17-11(7-6-10-8-15-16(3)9-10)12(19(22)23)13(20)18(5-2)14(17)21/h6-9H,4-5H2,1-3H3/b7-6+.
What are the key properties of 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 319.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87724930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).