5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C21H23N7O2S — CID 67390737

IUPAC5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C21H23N7O2S/c1-4-30-12-17-16(20(29)23-10-15-9-22-13-27(15)3)11-25-28(17)21-24-8-14(2)19(26-21)18-6-5-7-31-18/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,29)
InChIKeySLNXXLUEPYIGAG-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.90
Rot. Bonds8

About 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 67390737) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID67390737
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C21H23N7O2S/c1-4-30-12-17-16(20(29)23-10-15-9-22-13-27(15)3)11-25-28(17)21-24-8-14(2)19(26-21)18-6-5-7-31-18/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,29)
InChIKeySLNXXLUEPYIGAG-UHFFFAOYSA-N
XLogP2.90
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 67390737) is 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is SLNXXLUEPYIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-4-30-12-17-16(20(29)23-10-15-9-22-13-27(15)3)11-25-28(17)21-24-8-14(2)19(26-21)18-6-5-7-31-18/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,29).
What are the key properties of 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 67390737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).