1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

C18H15N3O4 — CID 78868758

IUPAC1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCC(OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-13(14-6-3-2-4-7-14)25-18(22)17-10-11-20(19-17)15-8-5-9-16(12-15)21(23)24/h2-13H,1H3
InChIKeyWGIDESAFYHWIKW-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.70
Rot. Bonds5

About 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 78868758) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID78868758
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCC(OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-13(14-6-3-2-4-7-14)25-18(22)17-10-11-20(19-17)15-8-5-9-16(12-15)21(23)24/h2-13H,1H3
InChIKeyWGIDESAFYHWIKW-UHFFFAOYSA-N
XLogP3.70
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
CID 146083966
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
CID 78902101

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 78868758) is 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is CC(OC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is WGIDESAFYHWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-13(14-6-3-2-4-7-14)25-18(22)17-10-11-20(19-17)15-8-5-9-16(12-15)21(23)24/h2-13H,1H3.
What are the key properties of 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 78868758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).