N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine

C13H21N3 — CID 106224886

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H21N3/c1-6-12(7-2)14-8-11-9-16(5)15-13(11)10(3)4/h1,9-10,12,14H,7-8H2,2-5H3
InChIKeyPIOCEJHLDWAARX-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.04
Rot. Bonds5

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine (PubChem CID 106224886) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine
PubChem CID106224886
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H21N3/c1-6-12(7-2)14-8-11-9-16(5)15-13(11)10(3)4/h1,9-10,12,14H,7-8H2,2-5H3
InChIKeyPIOCEJHLDWAARX-UHFFFAOYSA-N
XLogP2.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]octan-4-amine
CID 103781055
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106281876
N-[(2,5-dimethylpyrazol-3-yl)methyl]pent-1-yn-3-amine
CID 106229374
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888952
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 43754680
3-methoxy-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 106187305
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 115885755
2-ethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702126
(1R)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399161
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine (CID 106224886) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1cn(C)nc1C(C)C.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine?
The InChIKey is PIOCEJHLDWAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-6-12(7-2)14-8-11-9-16(5)15-13(11)10(3)4/h1,9-10,12,14H,7-8H2,2-5H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine has a molecular weight of 219.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).