N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine

C17H25N3 — CID 82528542

IUPACN-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C17H25N3/c1-5-6-9-18-11-16-12-19-20(15(16)4)17-10-13(2)7-8-14(17)3/h7-8,10,12,18H,5-6,9,11H2,1-4H3
InChIKeyLUOWYYBVLSRCIP-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.69
Rot. Bonds6

About N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine

N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine (PubChem CID 82528542) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
PubChem CID82528542
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C17H25N3/c1-5-6-9-18-11-16-12-19-20(15(16)4)17-10-13(2)7-8-14(17)3/h7-8,10,12,18H,5-6,9,11H2,1-4H3
InChIKeyLUOWYYBVLSRCIP-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442303
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
CID 82527897
2-methoxy-N-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66440069
N-[[1-(2,5-dimethylphenyl)-5-ethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66442705
N-[[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-2-amine
CID 82528562
N-[[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 54982022
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate
CID 118177499
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
CID 82419180
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 82527899

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine (CID 82528542) is N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine is CCCCNCc1cnn(-c2cc(C)ccc2C)c1C.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is LUOWYYBVLSRCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-5-6-9-18-11-16-12-19-20(15(16)4)17-10-13(2)7-8-14(17)3/h7-8,10,12,18H,5-6,9,11H2,1-4H3.
What are the key properties of N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 271.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 82528542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).