(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine

C27H30N5+ — CID 7742090

IUPAC(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine
SMILESC[NH+]1CCN(/N=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C27H29N5/c1-30-16-18-31(19-17-30)28-21-22-12-14-25(15-13-22)32-27(24-10-6-3-7-11-24)20-26(29-32)23-8-4-2-5-9-23/h2-15,21,27H,16-20H2,1H3/p+1/b28-21-/t27-/m0/s1
InChIKeyANGRLOSXOUVOKZ-ISLVRDBWSA-O
MW424.57 g/mol
LogP3.21
Rot. Bonds5

About (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine

(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine (PubChem CID 7742090) has the molecular formula C27H30N5+ and a molecular weight of 424.57 g/mol. Its IUPAC name is (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine
PubChem CID7742090
Molecular FormulaC27H30N5+
Molecular Weight424.57 g/mol
Exact Mass424.25
IUPAC Name(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine
SMILESC[NH+]1CCN(/N=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C27H29N5/c1-30-16-18-31(19-17-30)28-21-22-12-14-25(15-13-22)32-27(24-10-6-3-7-11-24)20-26(29-32)23-8-4-2-5-9-23/h2-15,21,27H,16-20H2,1H3/p+1/b28-21-/t27-/m0/s1
InChIKeyANGRLOSXOUVOKZ-ISLVRDBWSA-O
XLogP3.21
TPSA35.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7317499
1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 40877279
(E)-1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-pyridin-2-ylmethanimine
CID 11835018
1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine
CID 3249432
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841357
1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(1-methylbenzimidazol-2-yl)methanimine
CID 40884173
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
3-[[4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]phenol
CID 3756039
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
CID 40911298

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The IUPAC name of (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine (CID 7742090) is (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine.
What is the SMILES notation for (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The canonical SMILES for (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine is C[NH+]1CCN(/N=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)CC1.
What is the InChIKey of (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The InChIKey is ANGRLOSXOUVOKZ-ISLVRDBWSA-O. The full InChI is InChI=1S/C27H29N5/c1-30-16-18-31(19-17-30)28-21-22-12-14-25(15-13-22)32-27(24-10-6-3-7-11-24)20-26(29-32)23-8-4-2-5-9-23/h2-15,21,27H,16-20H2,1H3/p+1/b28-21-/t27-/m0/s1.
What are the key properties of (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
(Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine has a molecular weight of 424.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine is sourced from PubChem (CID 7742090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).