ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate

C19H18N2O2 — CID 827523

IUPACethyl 1-benzyl-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-2-23-19(22)17-14-21(13-15-9-5-3-6-10-15)20-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3
InChIKeyXHXKEAFSADRBAM-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.78
Rot. Bonds5

About ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate

ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate (PubChem CID 827523) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-phenylpyrazole-4-carboxylate
PubChem CID827523
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Nameethyl 1-benzyl-3-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-2-23-19(22)17-14-21(13-15-9-5-3-6-10-15)20-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3
InChIKeyXHXKEAFSADRBAM-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate (CID 827523) is ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is XHXKEAFSADRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-23-19(22)17-14-21(13-15-9-5-3-6-10-15)20-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate?
ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 827523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).