methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate

C12H14N2O2 — CID 143614842

IUPACmethyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C2C=CC=CC2)nn1C
InChIInChI=1S/C12H14N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3
InChIKeyZFLDCTTWYGBPGA-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.81
Rot. Bonds2

About methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate

methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate (PubChem CID 143614842) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate
PubChem CID143614842
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C2C=CC=CC2)nn1C
InChIInChI=1S/C12H14N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3
InChIKeyZFLDCTTWYGBPGA-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate (CID 143614842) is methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(C2C=CC=CC2)nn1C.
What is the InChIKey of methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate?
The InChIKey is ZFLDCTTWYGBPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate?
methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexa-2,4-dien-1-yl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 143614842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).