(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate

C13H14N2O3 — CID 155518135

IUPAC(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate
SMILESCCOc1cccc(COC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C13H14N2O3/c1-2-17-12-5-3-4-10(6-12)9-18-13(16)11-7-14-15-8-11/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyGWPQAACHPWZXDL-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.17
Rot. Bonds5

About (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate

(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate (PubChem CID 155518135) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate
PubChem CID155518135
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate
SMILESCCOc1cccc(COC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C13H14N2O3/c1-2-17-12-5-3-4-10(6-12)9-18-13(16)11-7-14-15-8-11/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyGWPQAACHPWZXDL-UHFFFAOYSA-N
XLogP2.17
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The IUPAC name of (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate (CID 155518135) is (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate is CCOc1cccc(COC(=O)c2cn[nH]c2)c1.
What is the InChIKey of (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The InChIKey is GWPQAACHPWZXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-17-12-5-3-4-10(6-12)9-18-13(16)11-7-14-15-8-11/h3-8H,2,9H2,1H3,(H,14,15).
What are the key properties of (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 155518135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).