5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C28H20N6O2 — CID 73449617

IUPAC5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C28H20N6O2/c1-35-26-14-21(11-12-25(26)36-18-20-9-7-19(15-29)8-10-20)13-22(16-30)27-24(17-31)28(32)34(33-27)23-5-3-2-4-6-23/h2-14H,18,32H2,1H3
InChIKeyNUFCIHRTPQQWBQ-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.85
Rot. Bonds7

About 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 73449617) has the molecular formula C28H20N6O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID73449617
Molecular FormulaC28H20N6O2
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC Name5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C28H20N6O2/c1-35-26-14-21(11-12-25(26)36-18-20-9-7-19(15-29)8-10-20)13-22(16-30)27-24(17-31)28(32)34(33-27)23-5-3-2-4-6-23/h2-14H,18,32H2,1H3
InChIKeyNUFCIHRTPQQWBQ-UHFFFAOYSA-N
XLogP4.85
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4041623
5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5337241
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286780
5-amino-3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287070
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 4304437
5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856527
5-amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287378
5-amino-3-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92885741
5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3122070
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 73449617) is 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is NUFCIHRTPQQWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2/c1-35-26-14-21(11-12-25(26)36-18-20-9-7-19(15-29)8-10-20)13-22(16-30)27-24(17-31)28(32)34(33-27)23-5-3-2-4-6-23/h2-14H,18,32H2,1H3.
What are the key properties of 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 73449617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).