1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid

C19H16N6O3S — CID 162757149

IUPAC1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(C(=O)O)nn2C)n1
InChIInChI=1S/C19H16N6O3S/c1-11-17(29-16(22-11)10-28-19-20-7-4-8-21-19)13-6-3-5-12(23-13)15-9-14(18(26)27)24-25(15)2/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyIINWORQGQISFEF-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.98
Rot. Bonds6

About 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid

1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 162757149) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID162757149
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(C(=O)O)nn2C)n1
InChIInChI=1S/C19H16N6O3S/c1-11-17(29-16(22-11)10-28-19-20-7-4-8-21-19)13-6-3-5-12(23-13)15-9-14(18(26)27)24-25(15)2/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyIINWORQGQISFEF-UHFFFAOYSA-N
XLogP2.98
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 162757149) is 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(C(=O)O)nn2C)n1.
What is the InChIKey of 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is IINWORQGQISFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-11-17(29-16(22-11)10-28-19-20-7-4-8-21-19)13-6-3-5-12(23-13)15-9-14(18(26)27)24-25(15)2/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 162757149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).