N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C23H23N5O3S — CID 42422772

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-15-17(22(29)24-10-8-16-6-7-19(30-2)20(13-16)31-3)14-26-28(15)23-25-11-9-18(27-23)21-5-4-12-32-21/h4-7,9,11-14H,8,10H2,1-3H3,(H,24,29)
InChIKeyBKBOVJWVQNQOPY-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.69
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 42422772) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID42422772
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-15-17(22(29)24-10-8-16-6-7-19(30-2)20(13-16)31-3)14-26-28(15)23-25-11-9-18(27-23)21-5-4-12-32-21/h4-7,9,11-14H,8,10H2,1-3H3,(H,24,29)
InChIKeyBKBOVJWVQNQOPY-UHFFFAOYSA-N
XLogP3.69
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 42422772) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is COc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is BKBOVJWVQNQOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15-17(22(29)24-10-8-16-6-7-19(30-2)20(13-16)31-3)14-26-28(15)23-25-11-9-18(27-23)21-5-4-12-32-21/h4-7,9,11-14H,8,10H2,1-3H3,(H,24,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 42422772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).