ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate

C23H22N4O4 — CID 11836519

IUPACethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O4/c1-3-31-23(28)11-15(2)26-22(19-14-24-20-10-5-4-9-18(19)20)13-21(25-26)16-7-6-8-17(12-16)27(29)30/h4-12,14,22,24H,3,13H2,1-2H3/b15-11+
InChIKeyBZKJFQNHVMHUPB-RVDMUPIBSA-N
MW418.45 g/mol
LogP4.69
Rot. Bonds6

About ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate

ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate (PubChem CID 11836519) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
PubChem CID11836519
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O4/c1-3-31-23(28)11-15(2)26-22(19-14-24-20-10-5-4-9-18(19)20)13-21(25-26)16-7-6-8-17(12-16)27(29)30/h4-12,14,22,24H,3,13H2,1-2H3/b15-11+
InChIKeyBZKJFQNHVMHUPB-RVDMUPIBSA-N
XLogP4.69
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
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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Related Compounds

ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5341354
ethyl (Z)-3-[(3S)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 1110170
ethyl (E)-3-[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 1110167
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905
[3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 171348084
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate
CID 7696632
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate (CID 11836519) is ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate is CCOC(=O)/C=C(\C)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?
The InChIKey is BZKJFQNHVMHUPB-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-31-23(28)11-15(2)26-22(19-14-24-20-10-5-4-9-18(19)20)13-21(25-26)16-7-6-8-17(12-16)27(29)30/h4-12,14,22,24H,3,13H2,1-2H3/b15-11+.
What are the key properties of ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate?
ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate is sourced from PubChem (CID 11836519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).