ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate

C12H18N2O4 — CID 156825900

IUPACethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)n[nH]c1C
InChIInChI=1S/C12H18N2O4/c1-4-17-10(15)7-6-9-8(3)13-14-11(9)12(16)18-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyNCEDQZZZGDYEFG-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate

ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 156825900) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID156825900
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)n[nH]c1C
InChIInChI=1S/C12H18N2O4/c1-4-17-10(15)7-6-9-8(3)13-14-11(9)12(16)18-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyNCEDQZZZGDYEFG-UHFFFAOYSA-N
XLogP1.39
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
3-(3-ethyl-5-methyl-1H-pyrazol-4-yl)propanamide
CID 121212756
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688
ethyl 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoate
CID 60718057
ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 110685572
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
methyl 3-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)propanoate
CID 121212752
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
diethyl hexanedioate
CID 160747628
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
CID 616623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate (CID 156825900) is ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)n[nH]c1C.
What is the InChIKey of ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is NCEDQZZZGDYEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-17-10(15)7-6-9-8(3)13-14-11(9)12(16)18-5-2/h4-7H2,1-3H3,(H,13,14).
What are the key properties of ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate?
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 156825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).