methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate

C14H16N2O5 — CID 96830063

IUPACmethyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)n[nH]1
InChIInChI=1S/C14H16N2O5/c1-18-11-6-5-8(12(19-2)13(11)20-3)9-7-10(16-15-9)14(17)21-4/h5-7H,1-4H3,(H,15,16)
InChIKeyDWWPOUUETSRDCJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 96830063) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
PubChem CID96830063
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)n[nH]1
InChIInChI=1S/C14H16N2O5/c1-18-11-6-5-8(12(19-2)13(11)20-3)9-7-10(16-15-9)14(17)21-4/h5-7H,1-4H3,(H,15,16)
InChIKeyDWWPOUUETSRDCJ-UHFFFAOYSA-N
XLogP1.89
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate (CID 96830063) is methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)n[nH]1.
What is the InChIKey of methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is DWWPOUUETSRDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-18-11-6-5-8(12(19-2)13(11)20-3)9-7-10(16-15-9)14(17)21-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 96830063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).