4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C19H16N3O5- — CID 6969474

IUPAC4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/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/h1-8,11,17H,9-10,12H2,(H,24,25)/p-1/t17-/m0/s1
InChIKeyWFOSEASVKFXYAB-KRWDZBQOSA-M
MW366.35 g/mol
LogP1.80
Rot. Bonds6

About 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 6969474) has the molecular formula C19H16N3O5- and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID6969474
Molecular FormulaC19H16N3O5-
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/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/h1-8,11,17H,9-10,12H2,(H,24,25)/p-1/t17-/m0/s1
InChIKeyWFOSEASVKFXYAB-KRWDZBQOSA-M
XLogP1.80
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.80
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

5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1291955
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
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
3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 23958886
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93130322

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 6969474) is 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is WFOSEASVKFXYAB-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H17N3O5/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/h1-8,11,17H,9-10,12H2,(H,24,25)/p-1/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 366.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 6969474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).