[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C24H23N5O5S — CID 16503774

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H23N5O5S/c1-3-11-28-21(25)20(22(31)27(2)24(28)33)18(30)14-34-23(32)17-13-16(19-10-7-12-35-19)26-29(17)15-8-5-4-6-9-15/h4-10,12-13H,3,11,14,25H2,1-2H3
InChIKeyWTBGHXVPNFUHIM-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.49
Rot. Bonds8

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503774) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503774
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H23N5O5S/c1-3-11-28-21(25)20(22(31)27(2)24(28)33)18(30)14-34-23(32)17-13-16(19-10-7-12-35-19)26-29(17)15-8-5-4-6-9-15/h4-10,12-13H,3,11,14,25H2,1-2H3
InChIKeyWTBGHXVPNFUHIM-UHFFFAOYSA-N
XLogP2.49
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503774) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is WTBGHXVPNFUHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-3-11-28-21(25)20(22(31)27(2)24(28)33)18(30)14-34-23(32)17-13-16(19-10-7-12-35-19)26-29(17)15-8-5-4-6-9-15/h4-10,12-13H,3,11,14,25H2,1-2H3.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).