4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid

C19H20N4O5 — CID 56730936

IUPAC4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2C)nc1C(=O)O
InChIInChI=1S/C19H20N4O5/c1-4-28-18(26)14-11(3)20-19(27)21-15(14)12-9-23(22-16(12)17(24)25)13-8-6-5-7-10(13)2/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,27)
InChIKeyNDLNVBHTWYWKHQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.07
Rot. Bonds5

About 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid

4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 56730936) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID56730936
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2C)nc1C(=O)O
InChIInChI=1S/C19H20N4O5/c1-4-28-18(26)14-11(3)20-19(27)21-15(14)12-9-23(22-16(12)17(24)25)13-8-6-5-7-10(13)2/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,27)
InChIKeyNDLNVBHTWYWKHQ-UHFFFAOYSA-N
XLogP2.07
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid (CID 56730936) is 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid is CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2C)nc1C(=O)O.
What is the InChIKey of 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is NDLNVBHTWYWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-4-28-18(26)14-11(3)20-19(27)21-15(14)12-9-23(22-16(12)17(24)25)13-8-6-5-7-10(13)2/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,27).
What are the key properties of 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid?
4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 56730936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).