4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile

C26H26N4 — CID 101244101

IUPAC4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C26H26N4/c1-3-29(4-2)23-16-14-22(15-17-23)26-18-25(21-12-10-20(19-27)11-13-21)28-30(26)24-8-6-5-7-9-24/h5-17,26H,3-4,18H2,1-2H3/t26-/m0/s1
InChIKeyUGYSFHMDYIZNTN-SANMLTNESA-N
MW394.52 g/mol
LogP5.76
Rot. Bonds6

About 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile

4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 101244101) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID101244101
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C26H26N4/c1-3-29(4-2)23-16-14-22(15-17-23)26-18-25(21-12-10-20(19-27)11-13-21)28-30(26)24-8-6-5-7-9-24/h5-17,26H,3-4,18H2,1-2H3/t26-/m0/s1
InChIKeyUGYSFHMDYIZNTN-SANMLTNESA-N
XLogP5.76
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile (CID 101244101) is 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile is CCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is UGYSFHMDYIZNTN-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N4/c1-3-29(4-2)23-16-14-22(15-17-23)26-18-25(21-12-10-20(19-27)11-13-21)28-30(26)24-8-6-5-7-9-24/h5-17,26H,3-4,18H2,1-2H3/t26-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 394.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 101244101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).