N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine

C16H27N5 — CID 83075859

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCn1cc(CNCCCCn2ccnc2)c(C(C)(C)C)n1
InChIInChI=1S/C16H27N5/c1-16(2,3)15-14(12-20(4)19-15)11-17-7-5-6-9-21-10-8-18-13-21/h8,10,12-13,17H,5-7,9,11H2,1-4H3
InChIKeyCQNCDNBBQFUSLW-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.48
Rot. Bonds7

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 83075859) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID83075859
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCn1cc(CNCCCCn2ccnc2)c(C(C)(C)C)n1
InChIInChI=1S/C16H27N5/c1-16(2,3)15-14(12-20(4)19-15)11-17-7-5-6-9-21-10-8-18-13-21/h8,10,12-13,17H,5-7,9,11H2,1-4H3
InChIKeyCQNCDNBBQFUSLW-UHFFFAOYSA-N
XLogP2.48
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83083255
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115883596
3-imidazol-1-yl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62756118
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 79578880
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884
tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103887696
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 62351544
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 83075859) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine is Cn1cc(CNCCCCn2ccnc2)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is CQNCDNBBQFUSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-16(2,3)15-14(12-20(4)19-15)11-17-7-5-6-9-21-10-8-18-13-21/h8,10,12-13,17H,5-7,9,11H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 289.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 83075859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).