ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate

C13H16N2O2 — CID 71137589

IUPACethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)cnn1C1=CCCC=C1
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11/h5,7-9H,3-4,6H2,1-2H3
InChIKeyGKIUTYJWWWRJAA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.56
Rot. Bonds3

About ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate

ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate (PubChem CID 71137589) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate
PubChem CID71137589
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)cnn1C1=CCCC=C1
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11/h5,7-9H,3-4,6H2,1-2H3
InChIKeyGKIUTYJWWWRJAA-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346
CID 174069750
CID 174069750
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 4-nitroso-1-phosphanylpyrazole-5-carboxylate
CID 89231705
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
CID 159056664
ethyl 1,3-selenazole-5-carboxylate
CID 141442834
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 2-[4-[(1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl)amino]phenyl]acetate
CID 70362165
ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
CID 175389149

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate (CID 71137589) is ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate is CCOC(=O)c1c(C)cnn1C1=CCCC=C1.
What is the InChIKey of ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate?
The InChIKey is GKIUTYJWWWRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-13(16)12-10(2)9-14-15(12)11-7-5-4-6-8-11/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate?
ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexa-1,5-dien-1-yl-4-methylpyrazole-5-carboxylate is sourced from PubChem (CID 71137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).