4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

C19H15N3O5 — CID 3089392

IUPAC4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c23-18(9-10-19(24)25)21-17(14-7-4-8-15(11-14)22(26)27)12-16(20-21)13-5-2-1-3-6-13/h1-11,17H,12H2,(H,24,25)
InChIKeyZNXCVFGTISGIIR-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.91
Rot. Bonds5

About 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 3089392) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID3089392
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c23-18(9-10-19(24)25)21-17(14-7-4-8-15(11-14)22(26)27)12-16(20-21)13-5-2-1-3-6-13/h1-11,17H,12H2,(H,24,25)
InChIKeyZNXCVFGTISGIIR-UHFFFAOYSA-N
XLogP2.91
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1291955
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120950
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93130322
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7385749

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 3089392) is 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1N=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is ZNXCVFGTISGIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c23-18(9-10-19(24)25)21-17(14-7-4-8-15(11-14)22(26)27)12-16(20-21)13-5-2-1-3-6-13/h1-11,17H,12H2,(H,24,25).
What are the key properties of 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 365.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3089392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).