6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione

C22H25N5O4 — CID 90808576

IUPAC6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(C=Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C22H25N5O4/c1-3-12-25-19(20(27(30)31)21(28)26(13-4-2)22(25)29)11-10-18-14-23-24(16-18)15-17-8-6-5-7-9-17/h5-11,14,16H,3-4,12-13,15H2,1-2H3
InChIKeyJGXZJIYPZVRXNP-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.15
Rot. Bonds9

About 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione

6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (PubChem CID 90808576) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
PubChem CID90808576
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(C=Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C22H25N5O4/c1-3-12-25-19(20(27(30)31)21(28)26(13-4-2)22(25)29)11-10-18-14-23-24(16-18)15-17-8-6-5-7-9-17/h5-11,14,16H,3-4,12-13,15H2,1-2H3
InChIKeyJGXZJIYPZVRXNP-UHFFFAOYSA-N
XLogP3.15
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
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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Related Compounds

6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 91364605
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
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 91333991
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 173146031
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
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725065
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 173146752
6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 101231988
3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 91518337
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The IUPAC name of 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (CID 90808576) is 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is CCCn1c(C=Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCC)c1=O.
What is the InChIKey of 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The InChIKey is JGXZJIYPZVRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-3-12-25-19(20(27(30)31)21(28)26(13-4-2)22(25)29)11-10-18-14-23-24(16-18)15-17-8-6-5-7-9-17/h5-11,14,16H,3-4,12-13,15H2,1-2H3.
What are the key properties of 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is sourced from PubChem (CID 90808576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).