N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine

C15H12N4O4 — CID 54076559

IUPACN-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(-c2nn(Cc3ccccc3)cc2C=NO)o1
InChIInChI=1S/C15H12N4O4/c20-16-8-12-10-18(9-11-4-2-1-3-5-11)17-15(12)13-6-7-14(23-13)19(21)22/h1-8,10,20H,9H2
InChIKeyMKCRCYICFWQNTA-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.91
Rot. Bonds5

About N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine

N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 54076559) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID54076559
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC NameN-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(-c2nn(Cc3ccccc3)cc2C=NO)o1
InChIInChI=1S/C15H12N4O4/c20-16-8-12-10-18(9-11-4-2-1-3-5-11)17-15(12)13-6-7-14(23-13)19(21)22/h1-8,10,20H,9H2
InChIKeyMKCRCYICFWQNTA-UHFFFAOYSA-N
XLogP2.91
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[1-ethyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54485397
N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 54116417
3-[4-(hydroxyiminomethyl)-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
CID 2389083
ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 54432090
ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54388734
ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54142752
N-[4-formyl-3-(5-nitrofuran-2-yl)pyrazol-1-yl]benzohydrazide
CID 88806523
N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine
CID 54532589
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
(Z)-1-(1-benzyl-3-phenylpyrazol-4-yl)-N-methoxymethanimine
CID 27718163
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 25488874
(Z)-1-(1-benzyl-3-phenylpyrazol-4-yl)-N-morpholin-4-ylmethanimine
CID 9216790

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine (CID 54076559) is N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine is O=[N+]([O-])c1ccc(-c2nn(Cc3ccccc3)cc2C=NO)o1.
What is the InChIKey of N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is MKCRCYICFWQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-16-8-12-10-18(9-11-4-2-1-3-5-11)17-15(12)13-6-7-14(23-13)19(21)22/h1-8,10,20H,9H2.
What are the key properties of N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine?
N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 312.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 54076559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).