[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone

C23H19N3O4 — CID 2335521

IUPAC[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C2=C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)N2)cc1
InChIInChI=1S/C23H19N3O4/c1-30-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)25(24-21)23(27)18-7-11-19(12-8-18)26(28)29/h2-15,22,24H,1H3/t22-/m0/s1
InChIKeyGDNOWAIAVHBRQB-QFIPXVFZSA-N
MW401.42 g/mol
LogP4.35
Rot. Bonds5

About [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone

[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone (PubChem CID 2335521) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
PubChem CID2335521
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C2=C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)N2)cc1
InChIInChI=1S/C23H19N3O4/c1-30-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)25(24-21)23(27)18-7-11-19(12-8-18)26(28)29/h2-15,22,24H,1H3/t22-/m0/s1
InChIKeyGDNOWAIAVHBRQB-QFIPXVFZSA-N
XLogP4.35
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335520
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2352034
4-[3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]benzoic acid
CID 50888067
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4298585
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 2209118
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 46934668
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2466356
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole
CID 67499289

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone (CID 2335521) is [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone is COc1ccc(C2=C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)N2)cc1.
What is the InChIKey of [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is GDNOWAIAVHBRQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-30-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)25(24-21)23(27)18-7-11-19(12-8-18)26(28)29/h2-15,22,24H,1H3/t22-/m0/s1.
What are the key properties of [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone?
[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 401.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2335521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).