N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine

C17H13N7O — CID 166179320

IUPACN-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine
SMILESC(=N/Nc1nc(-c2ccncc2)no1)\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13N7O/c1-2-4-15(5-3-1)24-12-13(11-20-24)10-19-22-17-21-16(23-25-17)14-6-8-18-9-7-14/h1-12H,(H,21,22,23)/b19-10+
InChIKeyTXBDYVOAEXUVNX-VXLYETTFSA-N
MW331.34 g/mol
LogP2.76
Rot. Bonds5

About N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine

N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine (PubChem CID 166179320) has the molecular formula C17H13N7O and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine
PubChem CID166179320
Molecular FormulaC17H13N7O
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC NameN-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine
SMILESC(=N/Nc1nc(-c2ccncc2)no1)\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13N7O/c1-2-4-15(5-3-1)24-12-13(11-20-24)10-19-22-17-21-16(23-25-17)14-6-8-18-9-7-14/h1-12H,(H,21,22,23)/b19-10+
InChIKeyTXBDYVOAEXUVNX-VXLYETTFSA-N
XLogP2.76
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine (CID 166179320) is N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine is C(=N/Nc1nc(-c2ccncc2)no1)\c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is TXBDYVOAEXUVNX-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13N7O/c1-2-4-15(5-3-1)24-12-13(11-20-24)10-19-22-17-21-16(23-25-17)14-6-8-18-9-7-14/h1-12H,(H,21,22,23)/b19-10+.
What are the key properties of N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine?
N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 331.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 166179320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).