(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine

C13H17N3S — CID 115628993

IUPAC(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C13H17N3S/c1-2-3-4-7-14-9-11-10-15-16-13(11)12-6-5-8-17-12/h2-3,5-6,8,10,14H,4,7,9H2,1H3,(H,15,16)/b3-2+
InChIKeyYFMKZGOUULCGKA-NSCUHMNNSA-N
MW247.37 g/mol
LogP3.19
Rot. Bonds6

About (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine

(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine (PubChem CID 115628993) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
PubChem CID115628993
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C13H17N3S/c1-2-3-4-7-14-9-11-10-15-16-13(11)12-6-5-8-17-12/h2-3,5-6,8,10,14H,4,7,9H2,1H3,(H,15,16)/b3-2+
InChIKeyYFMKZGOUULCGKA-NSCUHMNNSA-N
XLogP3.19
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine (CID 115628993) is (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine?
The InChIKey is YFMKZGOUULCGKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-4-7-14-9-11-10-15-16-13(11)12-6-5-8-17-12/h2-3,5-6,8,10,14H,4,7,9H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine?
(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine has a molecular weight of 247.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115628993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).