1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione

C12H15N5O4 — CID 87739251

IUPAC1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O
InChIInChI=1S/C12H15N5O4/c1-4-15-9(8-6-13-14(3)7-8)10(17(20)21)11(18)16(5-2)12(15)19/h6-7H,4-5H2,1-3H3
InChIKeyWDARYSYSHWJQIE-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.36
Rot. Bonds4

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

1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (PubChem CID 87739251) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
PubChem CID87739251
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O
InChIInChI=1S/C12H15N5O4/c1-4-15-9(8-6-13-14(3)7-8)10(17(20)21)11(18)16(5-2)12(15)19/h6-7H,4-5H2,1-3H3
InChIKeyWDARYSYSHWJQIE-UHFFFAOYSA-N
XLogP0.36
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.36
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'}

Analyze 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (CID 87739251) is 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is CCn1c(-c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The InChIKey is WDARYSYSHWJQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-4-15-9(8-6-13-14(3)7-8)10(17(20)21)11(18)16(5-2)12(15)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione has a molecular weight of 293.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87739251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).