1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole

C25H20ClN3O4 — CID 67101382

IUPAC1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3/b11-10+
InChIKeyQHHSIYVPAUHKIS-ZHACJKMWSA-N
MW461.91 g/mol
LogP6.29
Rot. Bonds7

About 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole

1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole (PubChem CID 67101382) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
PubChem CID67101382
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3/b11-10+
InChIKeyQHHSIYVPAUHKIS-ZHACJKMWSA-N
XLogP6.29
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.29
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
CID 67101383
5-[2-(2-chlorophenyl)pyrazol-3-yl]-N,N-diethyl-2,4-dimethoxybenzenesulfonamide
CID 67100868
5-[2-(2-chlorophenyl)pyrazol-3-yl]-N-(2-hydroxyethyl)-2,4-dimethoxy-N-methylbenzenesulfonamide
CID 67100472
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
2-[2-(2-chlorophenyl)pyrazol-3-yl]pyrimidine
CID 56956121
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
4-[(E)-2-(3-nitrophenyl)ethenyl]cinnoline
CID 21118397
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole (CID 67101382) is 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole is COc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The InChIKey is QHHSIYVPAUHKIS-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3/b11-10+.
What are the key properties of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole has a molecular weight of 461.91 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]pyrazole is sourced from PubChem (CID 67101382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).