1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid

C17H16N4O3 — CID 56767688

IUPAC1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCOCc1cc(-n2ccc(C(=O)O)n2)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H16N4O3/c1-11-3-5-12(6-4-11)16-18-13(10-24-2)9-15(19-16)21-8-7-14(20-21)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyUBWMOKHCQZIDMK-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.48
Rot. Bonds5

About 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid

1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid (PubChem CID 56767688) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid
PubChem CID56767688
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCOCc1cc(-n2ccc(C(=O)O)n2)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H16N4O3/c1-11-3-5-12(6-4-11)16-18-13(10-24-2)9-15(19-16)21-8-7-14(20-21)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyUBWMOKHCQZIDMK-UHFFFAOYSA-N
XLogP2.48
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid (CID 56767688) is 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid is COCc1cc(-n2ccc(C(=O)O)n2)nc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The InChIKey is UBWMOKHCQZIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-3-5-12(6-4-11)16-18-13(10-24-2)9-15(19-16)21-8-7-14(20-21)17(22)23/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid?
1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethyl)-2-(4-methylphenyl)pyrimidin-4-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 56767688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).