ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate

C18H15N3O3 — CID 89330391

IUPACethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N=O)cc2)c1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-2-24-18(22)16-12-19-21(15-10-8-14(20-23)9-11-15)17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3
InChIKeyJEMKCQYVBUMDHB-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.11
Rot. Bonds5

About ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate

ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate (PubChem CID 89330391) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
PubChem CID89330391
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Nameethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N=O)cc2)c1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-2-24-18(22)16-12-19-21(15-10-8-14(20-23)9-11-15)17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3
InChIKeyJEMKCQYVBUMDHB-UHFFFAOYSA-N
XLogP4.11
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 71604734
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
CID 4680387
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate (CID 89330391) is ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(N=O)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate?
The InChIKey is JEMKCQYVBUMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-2-24-18(22)16-12-19-21(15-10-8-14(20-23)9-11-15)17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate?
ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 89330391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).