ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate

C31H30N4O4 — CID 160584582

IUPACethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H18N2O2.C12H12N2O2/c1-2-23-19(22)17-13-18(16-11-7-4-8-12-16)21(20-17)14-15-9-5-3-6-10-15;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-13H,2,14H2,1H3;3-8H,2H2,1H3,(H,13,14)
InChIKeyRCFOMNHSKJQAKA-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.03
Rot. Bonds8

About ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate

ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 160584582) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID160584582
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Nameethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H18N2O2.C12H12N2O2/c1-2-23-19(22)17-13-18(16-11-7-4-8-12-16)21(20-17)14-15-9-5-3-6-10-15;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-13H,2,14H2,1H3;3-8H,2H2,1H3,(H,13,14)
InChIKeyRCFOMNHSKJQAKA-UHFFFAOYSA-N
XLogP6.03
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate (CID 160584582) is ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is RCFOMNHSKJQAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.C12H12N2O2/c1-2-23-19(22)17-13-18(16-11-7-4-8-12-16)21(20-17)14-15-9-5-3-6-10-15;1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-13H,2,14H2,1H3;3-8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 160584582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).