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

C11H13N3S — CID 43233175

IUPACN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C11H13N3S/c1-2-5-12-7-9-8-13-14-11(9)10-4-3-6-15-10/h2-4,6,8,12H,1,5,7H2,(H,13,14)
InChIKeySZDKYRPWZXUFEJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.41
Rot. Bonds5

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

N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 43233175) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID43233175
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C11H13N3S/c1-2-5-12-7-9-8-13-14-11(9)10-4-3-6-15-10/h2-4,6,8,12H,1,5,7H2,(H,13,14)
InChIKeySZDKYRPWZXUFEJ-UHFFFAOYSA-N
XLogP2.41
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.41
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 N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine (CID 43233175) is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine is C=CCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is SZDKYRPWZXUFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-5-12-7-9-8-13-14-11(9)10-4-3-6-15-10/h2-4,6,8,12H,1,5,7H2,(H,13,14).
What are the key properties of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine?
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 219.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 43233175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).