ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate

C16H14N2O3 — CID 1228655

IUPACethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O
InChIInChI=1S/C16H14N2O3/c1-2-21-16(20)15-14(19)10-18(17-15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2H2,1H3
InChIKeyKKUHGIRBJQHDOE-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.91
Rot. Bonds3

About ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate

ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 1228655) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID1228655
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Nameethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O
InChIInChI=1S/C16H14N2O3/c1-2-21-16(20)15-14(19)10-18(17-15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2H2,1H3
InChIKeyKKUHGIRBJQHDOE-UHFFFAOYSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate (CID 1228655) is ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O.
What is the InChIKey of ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is KKUHGIRBJQHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-21-16(20)15-14(19)10-18(17-15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 1228655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).