ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H23ClN4O3 — CID 4876881

IUPACethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-6-28-19(26)16-13(4)24(5)20(27)22-17(16)15-12(3)23-25(18(15)21)14-9-7-11(2)8-10-14/h7-10,17H,6H2,1-5H3,(H,22,27)
InChIKeyYFXVGDYPQPJOFR-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.68
Rot. Bonds4

About ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4876881) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4876881
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-6-28-19(26)16-13(4)24(5)20(27)22-17(16)15-12(3)23-25(18(15)21)14-9-7-11(2)8-10-14/h7-10,17H,6H2,1-5H3,(H,22,27)
InChIKeyYFXVGDYPQPJOFR-UHFFFAOYSA-N
XLogP3.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 4876881) is ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl.
What is the InChIKey of ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YFXVGDYPQPJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-6-28-19(26)16-13(4)24(5)20(27)22-17(16)15-12(3)23-25(18(15)21)14-9-7-11(2)8-10-14/h7-10,17H,6H2,1-5H3,(H,22,27).
What are the key properties of ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4876881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).