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

C14H15N3 — CID 170465040

IUPACN-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C14H15N3/c1-15-10-5-4-7-12-6-2-3-8-13(12)14-9-11-16-17-14/h2-3,6,8-9,11,15H,5,10H2,1H3,(H,16,17)
InChIKeySZRKEVQKXPUFFB-UHFFFAOYSA-N
MW225.30 g/mol
LogP2.04
Rot. Bonds3

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

N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine (PubChem CID 170465040) has the molecular formula C14H15N3 and a molecular weight of 225.30 g/mol. Its IUPAC name is N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
PubChem CID170465040
Molecular FormulaC14H15N3
Molecular Weight225.30 g/mol
Exact Mass225.13
IUPAC NameN-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C14H15N3/c1-15-10-5-4-7-12-6-2-3-8-13(12)14-9-11-16-17-14/h2-3,6,8-9,11,15H,5,10H2,1H3,(H,16,17)
InChIKeySZRKEVQKXPUFFB-UHFFFAOYSA-N
XLogP2.04
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine?
The IUPAC name of N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine (CID 170465040) is N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine is CNCCC#Cc1ccccc1-c1ccn[nH]1.
What is the InChIKey of N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine?
The InChIKey is SZRKEVQKXPUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-15-10-5-4-7-12-6-2-3-8-13(12)14-9-11-16-17-14/h2-3,6,8-9,11,15H,5,10H2,1H3,(H,16,17).
What are the key properties of N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine?
N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine has a molecular weight of 225.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine is sourced from PubChem (CID 170465040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).