naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate

C21H16N2O3 — CID 2544683

IUPACnaphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C21H16N2O3/c24-19-13-23(17-10-2-1-3-11-17)22-20(19)21(25)26-14-16-9-6-8-15-7-4-5-12-18(15)16/h1-13,24H,14H2
InChIKeyDWGAYHAJJQLZFZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.09
Rot. Bonds4

About naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate

naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate (PubChem CID 2544683) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate
PubChem CID2544683
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Namenaphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C21H16N2O3/c24-19-13-23(17-10-2-1-3-11-17)22-20(19)21(25)26-14-16-9-6-8-15-7-4-5-12-18(15)16/h1-13,24H,14H2
InChIKeyDWGAYHAJJQLZFZ-UHFFFAOYSA-N
XLogP4.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate (CID 2544683) is naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate is O=C(OCc1cccc2ccccc12)c1nn(-c2ccccc2)cc1O.
What is the InChIKey of naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is DWGAYHAJJQLZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-19-13-23(17-10-2-1-3-11-17)22-20(19)21(25)26-14-16-9-6-8-15-7-4-5-12-18(15)16/h1-13,24H,14H2.
What are the key properties of naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate?
naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 2544683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).