N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine

C13H18N4 — CID 60888359

IUPACN'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H18N4/c14-6-7-15-8-13-9-16-17(11-13)10-12-4-2-1-3-5-12/h1-5,9,11,15H,6-8,10,14H2
InChIKeyOIXGOXWMHIPECV-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.98
Rot. Bonds6

About N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine

N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 60888359) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID60888359
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H18N4/c14-6-7-15-8-13-9-16-17(11-13)10-12-4-2-1-3-5-12/h1-5,9,11,15H,6-8,10,14H2
InChIKeyOIXGOXWMHIPECV-UHFFFAOYSA-N
XLogP0.98
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1-benzylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 55025337
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
N-[(1-benzylpyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43392652
N-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 86776302
N-[(1-benzylpyrazol-4-yl)methyl]aniline
CID 43503098
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86809283
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 122198913
1-[[(1-benzylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 63933915
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine (CID 60888359) is N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine is NCCNCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is OIXGOXWMHIPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c14-6-7-15-8-13-9-16-17(11-13)10-12-4-2-1-3-5-12/h1-5,9,11,15H,6-8,10,14H2.
What are the key properties of N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine?
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 230.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 60888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).