ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate

C17H15N3O2 — CID 2121566

IUPACethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)15-12-20(14-6-4-3-5-7-14)19-16(15)13-8-10-18-11-9-13/h3-12H,2H2,1H3
InChIKeyOFGQNJVPRBJECY-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.11
Rot. Bonds4

About ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate

ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate (PubChem CID 2121566) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
PubChem CID2121566
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Nameethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)15-12-20(14-6-4-3-5-7-14)19-16(15)13-8-10-18-11-9-13/h3-12H,2H2,1H3
InChIKeyOFGQNJVPRBJECY-UHFFFAOYSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate (CID 2121566) is ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
The InChIKey is OFGQNJVPRBJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-22-17(21)15-12-20(14-6-4-3-5-7-14)19-16(15)13-8-10-18-11-9-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate?
ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2121566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).