ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate

C16H18N2O4 — CID 28811414

IUPACethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1C(C)=O
InChIInChI=1S/C16H18N2O4/c1-4-21-13-8-6-12(7-9-13)18-10-14(11(3)19)15(17-18)16(20)22-5-2/h6-10H,4-5H2,1-3H3
InChIKeyWRAMGSXAXQFRFB-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.65
Rot. Bonds6

About ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate

ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate (PubChem CID 28811414) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
PubChem CID28811414
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1C(C)=O
InChIInChI=1S/C16H18N2O4/c1-4-21-13-8-6-12(7-9-13)18-10-14(11(3)19)15(17-18)16(20)22-5-2/h6-10H,4-5H2,1-3H3
InChIKeyWRAMGSXAXQFRFB-UHFFFAOYSA-N
XLogP2.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate (CID 28811414) is ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is WRAMGSXAXQFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-21-13-8-6-12(7-9-13)18-10-14(11(3)19)15(17-18)16(20)22-5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 28811414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).