(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

C22H23N3O — CID 134925647

IUPAC(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESC=CCN(CC=C)[C@H]1C([O-])=N/[N+](=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23N3O/c1-3-15-24(16-4-2)21-20(19-13-9-6-10-14-19)25(23-22(21)26)17-18-11-7-5-8-12-18/h3-14,17,20-21H,1-2,15-16H2/b25-17-/t20-,21-/m1/s1
InChIKeyUSHJGIPWWSQBKR-CUGVELAUSA-N
MW345.45 g/mol
LogP2.59
Rot. Bonds7

About (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925647) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925647
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESC=CCN(CC=C)[C@H]1C([O-])=N/[N+](=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23N3O/c1-3-15-24(16-4-2)21-20(19-13-9-6-10-14-19)25(23-22(21)26)17-18-11-7-5-8-12-18/h3-14,17,20-21H,1-2,15-16H2/b25-17-/t20-,21-/m1/s1
InChIKeyUSHJGIPWWSQBKR-CUGVELAUSA-N
XLogP2.59
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134877093
(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
CID 134925522
(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135076445
(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 166446312
(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 16658258
(2Z,3R)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177581618
(2Z,3S)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177625400
(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11044037
(2Z)-2-(cyclohexylmethylidene)-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177423845
(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177453070
(2Z)-2-(cyclohexen-1-ylmethylidene)-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177524309

Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (CID 134925647) is (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is C=CCN(CC=C)[C@H]1C([O-])=N/[N+](=C\c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is USHJGIPWWSQBKR-CUGVELAUSA-N. The full InChI is InChI=1S/C22H23N3O/c1-3-15-24(16-4-2)21-20(19-13-9-6-10-14-19)25(23-22(21)26)17-18-11-7-5-8-12-18/h3-14,17,20-21H,1-2,15-16H2/b25-17-/t20-,21-/m1/s1.
What are the key properties of (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 345.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).