N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine

C13H21N3 — CID 115694223

IUPACN-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cnn(C(C)C)c1
InChIInChI=1S/C13H21N3/c1-4-5-6-7-8-14-9-13-10-15-16(11-13)12(2)3/h1,10-12,14H,5-9H2,2-3H3
InChIKeyBVSITRDCBUVWPD-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.36
Rot. Bonds7

About N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine

N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine (PubChem CID 115694223) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
PubChem CID115694223
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cnn(C(C)C)c1
InChIInChI=1S/C13H21N3/c1-4-5-6-7-8-14-9-13-10-15-16(11-13)12(2)3/h1,10-12,14H,5-9H2,2-3H3
InChIKeyBVSITRDCBUVWPD-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-1H-pyrazol-4-yl)methanamine
CID 580103
1-ethyl-4-ethynyl-1H-pyrazole
CID 22042601
3-(4-methyl-1H-pyrazol-1-yl)piperidine
CID 54592641
((1-ethyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 672401
N-methyl-1-(1-methyl-1H-pyrazol-4-yl)methanamine
CID 565445
ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
CID 16394860
4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
CID 46318291
3-(4-methyl-1H-pyrazol-1-yl)propan-1-amine
CID 4715092
4-Ethynyl-1-(2-methylpropyl)-1H-pyrazole
CID 22042575
[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
CID 42281904
4-methyl-1-(pyrrolidin-3-yl)-1H-pyrazole
CID 62329635
4-ethynyl-1-(propan-2-yl)-1H-pyrazole
CID 66509525

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine (CID 115694223) is N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1cnn(C(C)C)c1.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine?
The InChIKey is BVSITRDCBUVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-5-6-7-8-14-9-13-10-15-16(11-13)12(2)3/h1,10-12,14H,5-9H2,2-3H3.
What are the key properties of N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine?
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine has a molecular weight of 219.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 115694223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).