4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine

C13H16N6O — CID 62040678

IUPAC4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCc1[nH]ncc1CCCNc1ccc(N)c2nonc12
InChIInChI=1S/C13H16N6O/c1-8-9(7-16-17-8)3-2-6-15-11-5-4-10(14)12-13(11)19-20-18-12/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyKJMBTRSRMUIVRD-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.88
Rot. Bonds5

About 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine

4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 62040678) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID62040678
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCc1[nH]ncc1CCCNc1ccc(N)c2nonc12
InChIInChI=1S/C13H16N6O/c1-8-9(7-16-17-8)3-2-6-15-11-5-4-10(14)12-13(11)19-20-18-12/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyKJMBTRSRMUIVRD-UHFFFAOYSA-N
XLogP1.88
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 62041099
2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 63734281
5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine
CID 62039607
5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-2,5-diamine
CID 62040677
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
CID 62312763
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
4-[2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethyl]phenol
CID 61237096
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-(trifluoromethyl)aniline
CID 62648618
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
CID 43551602

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine (CID 62040678) is 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine is Cc1[nH]ncc1CCCNc1ccc(N)c2nonc12.
What is the InChIKey of 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is KJMBTRSRMUIVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-8-9(7-16-17-8)3-2-6-15-11-5-4-10(14)12-13(11)19-20-18-12/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17).
What are the key properties of 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine?
4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 272.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 62040678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).