methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate

C14H16N2O4 — CID 2178252

IUPACmethyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)NN(c2ccc(OC)cc2)C1
InChIInChI=1S/C14H16N2O4/c1-9(17)13-12(14(18)20-3)8-16(15-13)10-4-6-11(19-2)7-5-10/h4-7,15H,8H2,1-3H3
InChIKeyFMYHVJHTJJCYLM-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.04
Rot. Bonds4

About methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate

methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate (PubChem CID 2178252) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate
PubChem CID2178252
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)NN(c2ccc(OC)cc2)C1
InChIInChI=1S/C14H16N2O4/c1-9(17)13-12(14(18)20-3)8-16(15-13)10-4-6-11(19-2)7-5-10/h4-7,15H,8H2,1-3H3
InChIKeyFMYHVJHTJJCYLM-UHFFFAOYSA-N
XLogP1.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate (CID 2178252) is methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate is COC(=O)C1=C(C(C)=O)NN(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate?
The InChIKey is FMYHVJHTJJCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(17)13-12(14(18)20-3)8-16(15-13)10-4-6-11(19-2)7-5-10/h4-7,15H,8H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate?
methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 2178252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).