N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C14H23N3S — CID 113346290

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C14H23N3S/c1-6-8-18-9-7-15-10-12-11-17(5)16-13(12)14(2,3)4/h1,11,15H,7-10H2,2-5H3
InChIKeyVIFKFLGMFXWCTP-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.17
Rot. Bonds6

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 113346290) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID113346290
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C14H23N3S/c1-6-8-18-9-7-15-10-12-11-17(5)16-13(12)14(2,3)4/h1,11,15H,7-10H2,2-5H3
InChIKeyVIFKFLGMFXWCTP-UHFFFAOYSA-N
XLogP2.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.17
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-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 113346290) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is VIFKFLGMFXWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-6-8-18-9-7-15-10-12-11-17(5)16-13(12)14(2,3)4/h1,11,15H,7-10H2,2-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 265.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 113346290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).