3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

C22H24FN5O4 — CID 173146031

IUPAC3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3F)c2)n(CC(C)C)c1=O
InChIInChI=1S/C22H24FN5O4/c1-4-26-21(29)20(28(31)32)19(27(22(26)30)12-15(2)3)10-9-16-11-24-25(13-16)14-17-7-5-6-8-18(17)23/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyIFDPARVZJCFYCY-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.15
Rot. Bonds8

About 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (PubChem CID 173146031) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
PubChem CID173146031
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3F)c2)n(CC(C)C)c1=O
InChIInChI=1S/C22H24FN5O4/c1-4-26-21(29)20(28(31)32)19(27(22(26)30)12-15(2)3)10-9-16-11-24-25(13-16)14-17-7-5-6-8-18(17)23/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyIFDPARVZJCFYCY-UHFFFAOYSA-N
XLogP3.15
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.15
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 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (CID 173146031) is 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is CCn1c(=O)c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3F)c2)n(CC(C)C)c1=O.
What is the InChIKey of 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is IFDPARVZJCFYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-4-26-21(29)20(28(31)32)19(27(22(26)30)12-15(2)3)10-9-16-11-24-25(13-16)14-17-7-5-6-8-18(17)23/h5-11,13,15H,4,12,14H2,1-3H3.
What are the key properties of 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 441.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 173146031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).