(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

C23H18N4O4 — CID 177428719

IUPAC(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESO=C(N[C@@H]1C([O-])=N/[N+](=C\c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-22(18-11-5-2-6-12-18)24-20-21(17-9-3-1-4-10-17)26(25-23(20)29)15-16-8-7-13-19(14-16)27(30)31/h1-15,20-21H,(H-,24,25,28,29)/b26-15-/t20-,21-/m0/s1
InChIKeyNOPDDJBWYWKKQB-LTXUPPABSA-N
MW414.42 g/mol
LogP2.25
Rot. Bonds5

About (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 177428719) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID177428719
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESO=C(N[C@@H]1C([O-])=N/[N+](=C\c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-22(18-11-5-2-6-12-18)24-20-21(17-9-3-1-4-10-17)26(25-23(20)29)15-16-8-7-13-19(14-16)27(30)31/h1-15,20-21H,(H-,24,25,28,29)/b26-15-/t20-,21-/m0/s1
InChIKeyNOPDDJBWYWKKQB-LTXUPPABSA-N
XLogP2.25
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
benzoic acid;3-nitrobenzaldehyde
CID 174639246
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
N-[[[(3-nitrophenyl)methylideneamino]-phenylmethylidene]amino]benzamide
CID 6611756
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350

Frequently Asked Questions

What is the IUPAC name of (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (CID 177428719) is (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is O=C(N[C@@H]1C([O-])=N/[N+](=C\c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is NOPDDJBWYWKKQB-LTXUPPABSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-22(18-11-5-2-6-12-18)24-20-21(17-9-3-1-4-10-17)26(25-23(20)29)15-16-8-7-13-19(14-16)27(30)31/h1-15,20-21H,(H-,24,25,28,29)/b26-15-/t20-,21-/m0/s1.
What are the key properties of (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 414.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S,4S)-4-benzamido-2-[(3-nitrophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 177428719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).