3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

C21H19ClN6O3 — CID 135949167

IUPAC3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2c(-c3ccccc3Cl)noc2C)n1
InChIInChI=1S/C21H19ClN6O3/c1-4-13-10-17(29)25-21(23-13)28-16(9-11(2)26-28)24-20(30)18-12(3)31-27-19(18)14-7-5-6-8-15(14)22/h5-10H,4H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyLRKFYFSBXFLBGT-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.70
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 135949167) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID135949167
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2c(-c3ccccc3Cl)noc2C)n1
InChIInChI=1S/C21H19ClN6O3/c1-4-13-10-17(29)25-21(23-13)28-16(9-11(2)26-28)24-20(30)18-12(3)31-27-19(18)14-7-5-6-8-15(14)22/h5-10H,4H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyLRKFYFSBXFLBGT-UHFFFAOYSA-N
XLogP3.70
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 135949167) is 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2c(-c3ccccc3Cl)noc2C)n1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LRKFYFSBXFLBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-4-13-10-17(29)25-21(23-13)28-16(9-11(2)26-28)24-20(30)18-12(3)31-27-19(18)14-7-5-6-8-15(14)22/h5-10H,4H2,1-3H3,(H,24,30)(H,23,25,29).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 438.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135949167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).