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

C23H18N4O6 — CID 40653516

IUPAC[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H18N4O6/c1-33-20-11-7-15(8-12-20)21-14-22(16-5-9-18(10-6-16)26(29)30)25(24-21)23(28)17-3-2-4-19(13-17)27(31)32/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeySEVFJMYFKIJJJA-JOCHJYFZSA-N
MW446.42 g/mol
LogP4.50
Rot. Bonds6

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

[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 40653516) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID40653516
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H18N4O6/c1-33-20-11-7-15(8-12-20)21-14-22(16-5-9-18(10-6-16)26(29)30)25(24-21)23(28)17-3-2-4-19(13-17)27(31)32/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeySEVFJMYFKIJJJA-JOCHJYFZSA-N
XLogP4.50
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.50
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

[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 40786528
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 4073095
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
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
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (CID 40653516) is [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is SEVFJMYFKIJJJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-33-20-11-7-15(8-12-20)21-14-22(16-5-9-18(10-6-16)26(29)30)25(24-21)23(28)17-3-2-4-19(13-17)27(31)32/h2-13,22H,14H2,1H3/t22-/m1/s1.
What are the key properties of [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 446.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 40653516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).