5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole

C26H27N3O7 — CID 54589645

IUPAC5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C26H27N3O7/c1-32-22-11-6-16(12-23(22)33-2)20-15-21(17-13-24(34-3)26(36-5)25(14-17)35-4)28(27-20)18-7-9-19(10-8-18)29(30)31/h6-14,21H,15H2,1-5H3
InChIKeyMSKIEPAUDYDYJQ-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.99
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole

5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole (PubChem CID 54589645) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
PubChem CID54589645
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C26H27N3O7/c1-32-22-11-6-16(12-23(22)33-2)20-15-21(17-13-24(34-3)26(36-5)25(14-17)35-4)28(27-20)18-7-9-19(10-8-18)29(30)31/h6-14,21H,15H2,1-5H3
InChIKeyMSKIEPAUDYDYJQ-UHFFFAOYSA-N
XLogP4.99
TPSA104.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488628
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837280
2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729240
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
CID 118095334
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole (CID 54589645) is 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole is COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is MSKIEPAUDYDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-32-22-11-6-16(12-23(22)33-2)20-15-21(17-13-24(34-3)26(36-5)25(14-17)35-4)28(27-20)18-7-9-19(10-8-18)29(30)31/h6-14,21H,15H2,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole?
5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 493.52 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 54589645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).