4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile

C40H31N5O2 — CID 102311650

IUPAC4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C40H31N5O2/c1-26-36(39(46)44(42-26)34-9-5-3-6-10-34)29-17-21-32(22-18-29)38(31-15-13-28(25-41)14-16-31)33-23-19-30(20-24-33)37-27(2)43-45(40(37)47)35-11-7-4-8-12-35/h3-24,38,42-43H,1-2H3
InChIKeyVFGSGHTUJKHEQU-UHFFFAOYSA-N
MW613.72 g/mol
LogP7.65
Rot. Bonds7

About 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile

4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile (PubChem CID 102311650) has the molecular formula C40H31N5O2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile
PubChem CID102311650
Molecular FormulaC40H31N5O2
Molecular Weight613.72 g/mol
Exact Mass613.25
IUPAC Name4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C40H31N5O2/c1-26-36(39(46)44(42-26)34-9-5-3-6-10-34)29-17-21-32(22-18-29)38(31-15-13-28(25-41)14-16-31)33-23-19-30(20-24-33)37-27(2)43-45(40(37)47)35-11-7-4-8-12-35/h3-24,38,42-43H,1-2H3
InChIKeyVFGSGHTUJKHEQU-UHFFFAOYSA-N
XLogP7.65
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860155
4-[5-methyl-3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860223
N-[6-[4-(4-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4H-pyridin-3-ylidene]benzenesulfonamide
CID 166523693
2-amino-6-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-phenylpyridine-3-carbonitrile
CID 86765154
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860247
4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 166754627
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66022110
4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile (CID 102311650) is 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile is Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1.
What is the InChIKey of 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile?
The InChIKey is VFGSGHTUJKHEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O2/c1-26-36(39(46)44(42-26)34-9-5-3-6-10-34)29-17-21-32(22-18-29)38(31-15-13-28(25-41)14-16-31)33-23-19-30(20-24-33)37-27(2)43-45(40(37)47)35-11-7-4-8-12-35/h3-24,38,42-43H,1-2H3.
What are the key properties of 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile?
4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile has a molecular weight of 613.72 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 102311650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).