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

C27H25N5 — CID 101244104

IUPAC4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N5/c1-3-31(4-2)24-15-11-23(12-16-24)27-17-26(22-9-5-20(18-28)6-10-22)30-32(27)25-13-7-21(19-29)8-14-25/h5-16,27H,3-4,17H2,1-2H3/t27-/m0/s1
InChIKeySTOTYODGUUHOFR-MHZLTWQESA-N
MW419.53 g/mol
LogP5.63
Rot. Bonds6

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

4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 101244104) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID101244104
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N5/c1-3-31(4-2)24-15-11-23(12-16-24)27-17-26(22-9-5-20(18-28)6-10-22)30-32(27)25-13-7-21(19-29)8-14-25/h5-16,27H,3-4,17H2,1-2H3/t27-/m0/s1
InChIKeySTOTYODGUUHOFR-MHZLTWQESA-N
XLogP5.63
TPSA66.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 101244104) is 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile is CCN(CC)c1ccc([C@@H]2CC(c3ccc(C#N)cc3)=NN2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is STOTYODGUUHOFR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25N5/c1-3-31(4-2)24-15-11-23(12-16-24)27-17-26(22-9-5-20(18-28)6-10-22)30-32(27)25-13-7-21(19-29)8-14-25/h5-16,27H,3-4,17H2,1-2H3/t27-/m0/s1.
What are the key properties of 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(4-cyanophenyl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 101244104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).