4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

C10H10N6O — CID 54982283

IUPAC4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCc2cn[nH]c2)c2nonc12
InChIInChI=1S/C10H10N6O/c11-7-1-2-8(10-9(7)15-17-16-10)12-3-6-4-13-14-5-6/h1-2,4-5,12H,3,11H2,(H,13,14)
InChIKeyYXAVWYQPTIBSKZ-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.14
Rot. Bonds3

About 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 54982283) has the molecular formula C10H10N6O and a molecular weight of 230.23 g/mol. Its IUPAC name is 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID54982283
Molecular FormulaC10H10N6O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCc2cn[nH]c2)c2nonc12
InChIInChI=1S/C10H10N6O/c11-7-1-2-8(10-9(7)15-17-16-10)12-3-6-4-13-14-5-6/h1-2,4-5,12H,3,11H2,(H,13,14)
InChIKeyYXAVWYQPTIBSKZ-UHFFFAOYSA-N
XLogP1.14
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 54982283) is 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(NCc2cn[nH]c2)c2nonc12.
What is the InChIKey of 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is YXAVWYQPTIBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O/c11-7-1-2-8(10-9(7)15-17-16-10)12-3-6-4-13-14-5-6/h1-2,4-5,12H,3,11H2,(H,13,14).
What are the key properties of 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 230.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 54982283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).