N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine

C14H11N5O3 — CID 2905175

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine
SMILESO=[N+]([O-])c1ccc(C=NN=C2CC(c3ccccc3)N=N2)o1
InChIInChI=1S/C14H11N5O3/c20-19(21)14-7-6-11(22-14)9-15-17-13-8-12(16-18-13)10-4-2-1-3-5-10/h1-7,9,12H,8H2
InChIKeyHCBKLYQNERFMTN-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.52
Rot. Bonds4

About N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine

N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine (PubChem CID 2905175) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine
PubChem CID2905175
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine
SMILESO=[N+]([O-])c1ccc(C=NN=C2CC(c3ccccc3)N=N2)o1
InChIInChI=1S/C14H11N5O3/c20-19(21)14-7-6-11(22-14)9-15-17-13-8-12(16-18-13)10-4-2-1-3-5-10/h1-7,9,12H,8H2
InChIKeyHCBKLYQNERFMTN-UHFFFAOYSA-N
XLogP3.52
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 7796529
(Z)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1-(2-nitrophenyl)methanimine
CID 6435289
4-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-2-one
CID 3677423
2,4-dichloro-6-[(Z)-[(Z)-[(3R)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]phenol
CID 136910636
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
1-(hydroxymethyl)-3-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]indol-2-one
CID 165340609
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyridin-2-amine
CID 5339902
2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135800873
2-[(2E)-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135589038
2-[2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545521

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine (CID 2905175) is N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine is O=[N+]([O-])c1ccc(C=NN=C2CC(c3ccccc3)N=N2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine?
The InChIKey is HCBKLYQNERFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c20-19(21)14-7-6-11(22-14)9-15-17-13-8-12(16-18-13)10-4-2-1-3-5-10/h1-7,9,12H,8H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine?
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine has a molecular weight of 297.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-3,4-dihydropyrazol-5-imine is sourced from PubChem (CID 2905175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).