naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate

C21H16N2O2 — CID 850681

IUPACnaphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIInChI=1S/C21H16N2O2/c1-15-19(14-22-23(15)17-10-3-2-4-11-17)21(24)25-20-13-7-9-16-8-5-6-12-18(16)20/h2-14H,1H3
InChIKeyXJMAQGNYDQXTAG-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.55
Rot. Bonds3

About naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate

naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 850681) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID850681
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Namenaphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIInChI=1S/C21H16N2O2/c1-15-19(14-22-23(15)17-10-3-2-4-11-17)21(24)25-20-13-7-9-16-8-5-6-12-18(16)20/h2-14H,1H3
InChIKeyXJMAQGNYDQXTAG-UHFFFAOYSA-N
XLogP4.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate (CID 850681) is naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate is Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1.
What is the InChIKey of naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is XJMAQGNYDQXTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-15-19(14-22-23(15)17-10-3-2-4-11-17)21(24)25-20-13-7-9-16-8-5-6-12-18(16)20/h2-14H,1H3.
What are the key properties of naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate?
naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 850681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).