2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile

C25H22N4O2 — CID 134126327

IUPAC2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
SMILESCN(C)c1ccc(C(C#N)c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H22N4O2/c1-27(2)19-15-13-18(14-16-19)22(17-26)23-24(30)28(20-9-5-3-6-10-20)29(25(23)31)21-11-7-4-8-12-21/h3-16,22,30H,1-2H3
InChIKeyROYGJCHYQQOKAZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile

2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile (PubChem CID 134126327) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
PubChem CID134126327
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
SMILESCN(C)c1ccc(C(C#N)c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H22N4O2/c1-27(2)19-15-13-18(14-16-19)22(17-26)23-24(30)28(20-9-5-3-6-10-20)29(25(23)31)21-11-7-4-8-12-21/h3-16,22,30H,1-2H3
InChIKeyROYGJCHYQQOKAZ-UHFFFAOYSA-N
XLogP4.06
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile
CID 53235933
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid
CID 57182733
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 84757296
4-[1-(furan-2-yl)-3-oxobutyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
CID 57183797
5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one
CID 10571453
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
N,N-dimethyl-4-[methylamino(phenyl)methyl]aniline
CID 115970393
cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium
CID 21058771
(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 23528065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile (CID 134126327) is 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile is CN(C)c1ccc(C(C#N)c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile?
The InChIKey is ROYGJCHYQQOKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-27(2)19-15-13-18(14-16-19)22(17-26)23-24(30)28(20-9-5-3-6-10-20)29(25(23)31)21-11-7-4-8-12-21/h3-16,22,30H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile?
2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile has a molecular weight of 410.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 134126327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).