2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline

C27H20N4O3 — CID 5145871

IUPAC2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1
InChIInChI=1S/C27H20N4O3/c1-34-23-15-11-19(12-16-23)27-20(18-30(29-27)22-6-3-2-4-7-22)10-13-21-14-17-24-25(28-21)8-5-9-26(24)31(32)33/h2-18H,1H3
InChIKeySTTYTEGAJAFTIP-UHFFFAOYSA-N
MW448.48 g/mol
LogP6.17
Rot. Bonds6

About 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline

2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline (PubChem CID 5145871) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
PubChem CID5145871
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1
InChIInChI=1S/C27H20N4O3/c1-34-23-15-11-19(12-16-23)27-20(18-30(29-27)22-6-3-2-4-7-22)10-13-21-14-17-24-25(28-21)8-5-9-26(24)31(32)33/h2-18H,1H3
InChIKeySTTYTEGAJAFTIP-UHFFFAOYSA-N
XLogP6.17
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
5-nitro-2-[2-(2-phenylmethoxyphenyl)ethenyl]quinoline
CID 3395564
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
CID 3451243
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
CID 3671675

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline (CID 5145871) is 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline is COc1ccc(-c2nn(-c3ccccc3)cc2C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline?
The InChIKey is STTYTEGAJAFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-34-23-15-11-19(12-16-23)27-20(18-30(29-27)22-6-3-2-4-7-22)10-13-21-14-17-24-25(28-21)8-5-9-26(24)31(32)33/h2-18H,1H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline?
2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline has a molecular weight of 448.48 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline is sourced from PubChem (CID 5145871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).