N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

C16H23N3 — CID 4653228

IUPACN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn[nH]c1-c1ccc(C)c(C)c1
InChIInChI=1S/C16H23N3/c1-4-5-8-17-10-15-11-18-19-16(15)14-7-6-12(2)13(3)9-14/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyRKOVUYSTNFOUOE-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.58
Rot. Bonds6

About N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 4653228) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID4653228
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn[nH]c1-c1ccc(C)c(C)c1
InChIInChI=1S/C16H23N3/c1-4-5-8-17-10-15-11-18-19-16(15)14-7-6-12(2)13(3)9-14/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyRKOVUYSTNFOUOE-UHFFFAOYSA-N
XLogP3.58
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 42518974
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine
CID 4034866
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
2-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]hexan-1-amine
CID 4213258
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-N'-(5-methyl-2-pyridinyl)propane-1,3-diamine
CID 131926386
N-[(5-methyl-1H-pyrazol-4-yl)methyl]heptan-1-amine
CID 61004281
N-[(5-naphthalen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 79485160
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-propoxyethanamine
CID 46983886
N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485483

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 4653228) is N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCNCc1cn[nH]c1-c1ccc(C)c(C)c1.
What is the InChIKey of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is RKOVUYSTNFOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-5-8-17-10-15-11-18-19-16(15)14-7-6-12(2)13(3)9-14/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 4653228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).