N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine

C10H15N3 — CID 114415294

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1c(C)n[nH]c1C
InChIInChI=1S/C10H15N3/c1-5-7(2)11-6-10-8(3)12-13-9(10)4/h1,7,11H,6H2,2-4H3,(H,12,13)
InChIKeyRQAXVQPOFAHWGX-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.14
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine (PubChem CID 114415294) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine
PubChem CID114415294
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1c(C)n[nH]c1C
InChIInChI=1S/C10H15N3/c1-5-7(2)11-6-10-8(3)12-13-9(10)4/h1,7,11H,6H2,2-4H3,(H,12,13)
InChIKeyRQAXVQPOFAHWGX-UHFFFAOYSA-N
XLogP1.14
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine (CID 114415294) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine is C#CC(C)NCc1c(C)n[nH]c1C.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine?
The InChIKey is RQAXVQPOFAHWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-7(2)11-6-10-8(3)12-13-9(10)4/h1,7,11H,6H2,2-4H3,(H,12,13).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine has a molecular weight of 177.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).