N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine

C14H12N6O3 — CID 54116417

IUPACN-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCn1cc(C=NNc2ccccn2)c(-c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C14H12N6O3/c1-19-9-10(8-16-17-12-4-2-3-7-15-12)14(18-19)11-5-6-13(23-11)20(21)22/h2-9H,1H3,(H,15,17)
InChIKeyNKQPVPUHUYBOBY-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.43
Rot. Bonds5

About N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine

N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine (PubChem CID 54116417) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound NameN-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
PubChem CID54116417
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCn1cc(C=NNc2ccccn2)c(-c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C14H12N6O3/c1-19-9-10(8-16-17-12-4-2-3-7-15-12)14(18-19)11-5-6-13(23-11)20(21)22/h2-9H,1H3,(H,15,17)
InChIKeyNKQPVPUHUYBOBY-UHFFFAOYSA-N
XLogP2.43
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine (CID 54116417) is N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine is Cn1cc(C=NNc2ccccn2)c(-c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine?
The InChIKey is NKQPVPUHUYBOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-19-9-10(8-16-17-12-4-2-3-7-15-12)14(18-19)11-5-6-13(23-11)20(21)22/h2-9H,1H3,(H,15,17).
What are the key properties of N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine?
N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine has a molecular weight of 312.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 54116417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).