[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C23H19N3O3 — CID 1420169

IUPAC[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H19N3O3/c1-16-10-12-17(13-11-16)21-15-22(19-8-5-9-20(14-19)26(28)29)25(24-21)23(27)18-6-3-2-4-7-18/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeyQATFOOUWJBLQGF-QFIPXVFZSA-N
MW385.42 g/mol
LogP4.89
Rot. Bonds4

About [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 1420169) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID1420169
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H19N3O3/c1-16-10-12-17(13-11-16)21-15-22(19-8-5-9-20(14-19)26(28)29)25(24-21)23(27)18-6-3-2-4-7-18/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeyQATFOOUWJBLQGF-QFIPXVFZSA-N
XLogP4.89
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 40653516
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
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
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 23958886
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7385749
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 1420169) is [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is Cc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is QATFOOUWJBLQGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-16-10-12-17(13-11-16)21-15-22(19-8-5-9-20(14-19)26(28)29)25(24-21)23(27)18-6-3-2-4-7-18/h2-14,22H,15H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 385.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 1420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).