ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate

C21H21N3O4 — CID 5341354

IUPACethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c1-3-28-21(25)13-15(2)23-20(17-11-7-8-12-19(17)24(26)27)14-18(22-23)16-9-5-4-6-10-16/h4-13,20H,3,14H2,1-2H3/b15-13+
InChIKeyQVKCNXXBVTZUHG-FYWRMAATSA-N
MW379.42 g/mol
LogP4.21
Rot. Bonds6

About ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate

ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate (PubChem CID 5341354) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
PubChem CID5341354
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c1-3-28-21(25)13-15(2)23-20(17-11-7-8-12-19(17)24(26)27)14-18(22-23)16-9-5-4-6-10-16/h4-13,20H,3,14H2,1-2H3/b15-13+
InChIKeyQVKCNXXBVTZUHG-FYWRMAATSA-N
XLogP4.21
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate (CID 5341354) is ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate is CCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate?
The InChIKey is QVKCNXXBVTZUHG-FYWRMAATSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-21(25)13-15(2)23-20(17-11-7-8-12-19(17)24(26)27)14-18(22-23)16-9-5-4-6-10-16/h4-13,20H,3,14H2,1-2H3/b15-13+.
What are the key properties of ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate?
ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate has a molecular weight of 379.42 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate is sourced from PubChem (CID 5341354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).