benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one

C16H18N4O — CID 157358142

IUPACbenzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one
SMILESNc1ccc(N)cc1.O=c1cc[nH]n1Cc1ccccc1
InChIInChI=1S/C10H10N2O.C6H8N2/c13-10-6-7-11-12(10)8-9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-7,11H,8H2;1-4H,7-8H2
InChIKeyBIIDEGIXOGFBHK-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.08
Rot. Bonds2

About benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one

benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one (PubChem CID 157358142) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one.

Molecular Properties

Compound Namebenzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one
PubChem CID157358142
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Namebenzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one
SMILESNc1ccc(N)cc1.O=c1cc[nH]n1Cc1ccccc1
InChIInChI=1S/C10H10N2O.C6H8N2/c13-10-6-7-11-12(10)8-9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-7,11H,8H2;1-4H,7-8H2
InChIKeyBIIDEGIXOGFBHK-UHFFFAOYSA-N
XLogP2.08
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one?
The IUPAC name of benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one (CID 157358142) is benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one.
What is the SMILES notation for benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one?
The canonical SMILES for benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one is Nc1ccc(N)cc1.O=c1cc[nH]n1Cc1ccccc1.
What is the InChIKey of benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one?
The InChIKey is BIIDEGIXOGFBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C6H8N2/c13-10-6-7-11-12(10)8-9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-7,11H,8H2;1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one?
benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one has a molecular weight of 282.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;2-benzyl-1H-pyrazol-3-one is sourced from PubChem (CID 157358142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).