4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine

C13H15N5O — CID 82692657

IUPAC4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCc1cc(CC)n(-c2ccc(N)c3nonc23)n1
InChIInChI=1S/C13H15N5O/c1-3-8-7-9(4-2)18(15-8)11-6-5-10(14)12-13(11)17-19-16-12/h5-7H,3-4,14H2,1-2H3
InChIKeyGHTPSECNDYTTBO-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.12
Rot. Bonds3

About 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine

4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 82692657) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine
PubChem CID82692657
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCc1cc(CC)n(-c2ccc(N)c3nonc23)n1
InChIInChI=1S/C13H15N5O/c1-3-8-7-9(4-2)18(15-8)11-6-5-10(14)12-13(11)17-19-16-12/h5-7H,3-4,14H2,1-2H3
InChIKeyGHTPSECNDYTTBO-UHFFFAOYSA-N
XLogP2.12
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine (CID 82692657) is 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine is CCc1cc(CC)n(-c2ccc(N)c3nonc23)n1.
What is the InChIKey of 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is GHTPSECNDYTTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-3-8-7-9(4-2)18(15-8)11-6-5-10(14)12-13(11)17-19-16-12/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine?
4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 257.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 82692657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).