3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide

C21H24N6O3 — CID 71794951

IUPAC3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)Nc3cc(N4CCCC4)ncn3)n(C)n2)c1
InChIInChI=1S/C21H24N6O3/c1-26-17(11-16(25-26)15-10-14(29-2)6-7-18(15)30-3)21(28)24-19-12-20(23-13-22-19)27-8-4-5-9-27/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,23,24,28)
InChIKeyGJPILYHHWFYLAM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.75
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide (PubChem CID 71794951) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide
PubChem CID71794951
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)Nc3cc(N4CCCC4)ncn3)n(C)n2)c1
InChIInChI=1S/C21H24N6O3/c1-26-17(11-16(25-26)15-10-14(29-2)6-7-18(15)30-3)21(28)24-19-12-20(23-13-22-19)27-8-4-5-9-27/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,23,24,28)
InChIKeyGJPILYHHWFYLAM-UHFFFAOYSA-N
XLogP2.75
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide (CID 71794951) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(N4CCCC4)ncn3)n(C)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide?
The InChIKey is GJPILYHHWFYLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-26-17(11-16(25-26)15-10-14(29-2)6-7-18(15)30-3)21(28)24-19-12-20(23-13-22-19)27-8-4-5-9-27/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,23,24,28).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 71794951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).