(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate

C18H15N3O4 — CID 3246769

IUPAC(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccnc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O4/c1-2-24-18(23)15-11-16(21(20-15)14-8-4-3-5-9-14)25-17(22)13-7-6-10-19-12-13/h3-12H,2H2,1H3
InChIKeyPZZQOXHKQFKWET-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.66
Rot. Bonds5

About (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate

(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate (PubChem CID 3246769) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
PubChem CID3246769
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccnc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O4/c1-2-24-18(23)15-11-16(21(20-15)14-8-4-3-5-9-14)25-17(22)13-7-6-10-19-12-13/h3-12H,2H2,1H3
InChIKeyPZZQOXHKQFKWET-UHFFFAOYSA-N
XLogP2.66
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate?
The IUPAC name of (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate (CID 3246769) is (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate.
What is the SMILES notation for (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate?
The canonical SMILES for (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2cccnc2)n(-c2ccccc2)n1.
What is the InChIKey of (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate?
The InChIKey is PZZQOXHKQFKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-24-18(23)15-11-16(21(20-15)14-8-4-3-5-9-14)25-17(22)13-7-6-10-19-12-13/h3-12H,2H2,1H3.
What are the key properties of (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate?
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate is sourced from PubChem (CID 3246769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).