6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione

C22H24FN5O5 — CID 91364605

IUPAC6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C=Cc2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C22H24FN5O5/c1-3-10-26-19(20(28(31)32)21(29)27(22(26)30)11-12-33-2)9-8-16-13-24-25(14-16)15-17-6-4-5-7-18(17)23/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeyDBVNAZDKVAMPPV-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.53
Rot. Bonds10

About 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione

6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 91364605) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID91364605
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C=Cc2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C22H24FN5O5/c1-3-10-26-19(20(28(31)32)21(29)27(22(26)30)11-12-33-2)9-8-16-13-24-25(14-16)15-17-6-4-5-7-18(17)23/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeyDBVNAZDKVAMPPV-UHFFFAOYSA-N
XLogP2.53
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738536
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 173146031
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738535
3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 173145712
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91537824
5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 90970202
3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 101231988
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725065

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione (CID 91364605) is 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(C=Cc2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O.
What is the InChIKey of 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is DBVNAZDKVAMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-3-10-26-19(20(28(31)32)21(29)27(22(26)30)11-12-33-2)9-8-16-13-24-25(14-16)15-17-6-4-5-7-18(17)23/h4-9,13-14H,3,10-12,15H2,1-2H3.
What are the key properties of 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 457.46 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 91364605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).