4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C20H18N3O6- — CID 6958829

IUPAC4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H19N3O6/c1-29-16-7-5-13(6-8-16)17-12-18(14-3-2-4-15(11-14)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26)/p-1/t18-/m1/s1
InChIKeyBWDNJAUUIINZMS-GOSISDBHSA-M
MW396.38 g/mol
LogP1.81
Rot. Bonds7

About 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 6958829) has the molecular formula C20H18N3O6- and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID6958829
Molecular FormulaC20H18N3O6-
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H19N3O6/c1-29-16-7-5-13(6-8-16)17-12-18(14-3-2-4-15(11-14)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26)/p-1/t18-/m1/s1
InChIKeyBWDNJAUUIINZMS-GOSISDBHSA-M
XLogP1.81
TPSA125.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 40653516
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93130322
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93129678
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 6958829) is 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is BWDNJAUUIINZMS-GOSISDBHSA-M. The full InChI is InChI=1S/C20H19N3O6/c1-29-16-7-5-13(6-8-16)17-12-18(14-3-2-4-15(11-14)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26)/p-1/t18-/m1/s1.
What are the key properties of 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 396.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 6958829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).