(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate

C18H17ClN4O3 — CID 166687872

IUPAC(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate
SMILESCCc1ccc(OC(=O)Cn2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(Cl)c1
InChIInChI=1S/C18H17ClN4O3/c1-3-12-4-5-16(14(19)6-12)26-18(25)10-23-9-13(8-20-23)15-7-17(24)22-11(2)21-15/h4-9H,3,10H2,1-2H3,(H,21,22,24)
InChIKeyHQPDAWSHTLXJNH-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.76
Rot. Bonds5

About (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate

(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate (PubChem CID 166687872) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate
PubChem CID166687872
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate
SMILESCCc1ccc(OC(=O)Cn2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(Cl)c1
InChIInChI=1S/C18H17ClN4O3/c1-3-12-4-5-16(14(19)6-12)26-18(25)10-23-9-13(8-20-23)15-7-17(24)22-11(2)21-15/h4-9H,3,10H2,1-2H3,(H,21,22,24)
InChIKeyHQPDAWSHTLXJNH-UHFFFAOYSA-N
XLogP2.76
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate?
The IUPAC name of (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate (CID 166687872) is (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate.
What is the SMILES notation for (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate?
The canonical SMILES for (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate is CCc1ccc(OC(=O)Cn2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate?
The InChIKey is HQPDAWSHTLXJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-3-12-4-5-16(14(19)6-12)26-18(25)10-23-9-13(8-20-23)15-7-17(24)22-11(2)21-15/h4-9H,3,10H2,1-2H3,(H,21,22,24).
What are the key properties of (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate?
(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate has a molecular weight of 372.81 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate is sourced from PubChem (CID 166687872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).