N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C14H21N3S — CID 114187719

IUPACN-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H21N3S/c1-2-10-18-11-8-15-12-13-7-9-17(16-13)14-5-3-4-6-14/h1,7,9,14-15H,3-6,8,10-12H2
InChIKeyCRUIJDKQHYBMFB-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.45
Rot. Bonds7

About N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 114187719) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID114187719
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H21N3S/c1-2-10-18-11-8-15-12-13-7-9-17(16-13)14-5-3-4-6-14/h1,7,9,14-15H,3-6,8,10-12H2
InChIKeyCRUIJDKQHYBMFB-UHFFFAOYSA-N
XLogP2.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 114187719) is N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ccn(C2CCCC2)n1.
What is the InChIKey of N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is CRUIJDKQHYBMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-10-18-11-8-15-12-13-7-9-17(16-13)14-5-3-4-6-14/h1,7,9,14-15H,3-6,8,10-12H2.
What are the key properties of N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 263.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 114187719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).