N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine

C9H17N3 — CID 104696536

IUPACN-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1cn[nH]c1
InChIInChI=1S/C9H17N3/c1-3-4-5-10-8(2)9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyJBGKKOPEBZTRGP-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.86
Rot. Bonds5

About N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine

N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine (PubChem CID 104696536) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
PubChem CID104696536
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1cn[nH]c1
InChIInChI=1S/C9H17N3/c1-3-4-5-10-8(2)9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyJBGKKOPEBZTRGP-UHFFFAOYSA-N
XLogP1.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.86
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-[1-(1H-pyrazol-4-yl)ethyl]hexan-1-amine
CID 104696534
(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine
CID 124672844
N-[1-(1H-pyrazol-4-yl)ethyl]octanamide
CID 103856713
N-[1-(1H-pyrazol-4-yl)ethyl]nonanamide
CID 113339621
N-[1-(1H-pyrazol-4-yl)ethyl]butan-2-amine
CID 103905105
N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856506
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
4-[1-[[butyl(methyl)sulfamoyl]amino]ethyl]-1H-pyrazole
CID 113339062
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-(oxan-4-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 103854849
2-(4-butylphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856173

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine?
The IUPAC name of N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine (CID 104696536) is N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine?
The canonical SMILES for N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine is CCCCNC(C)c1cn[nH]c1.
What is the InChIKey of N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine?
The InChIKey is JBGKKOPEBZTRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-4-5-10-8(2)9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine?
N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine has a molecular weight of 167.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine is sourced from PubChem (CID 104696536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).