(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine

C15H21N3 — CID 95346375

IUPAC(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCCc1ccccc1)[C@H](C)n1cccn1
InChIInChI=1S/C15H21N3/c1-13(14(2)18-12-6-10-17-18)16-11-9-15-7-4-3-5-8-15/h3-8,10,12-14,16H,9,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyOPPUIAAYSRLHFZ-KGLIPLIRSA-N
MW243.35 g/mol
LogP2.66
Rot. Bonds6

About (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine

(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95346375) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine
PubChem CID95346375
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCCc1ccccc1)[C@H](C)n1cccn1
InChIInChI=1S/C15H21N3/c1-13(14(2)18-12-6-10-17-18)16-11-9-15-7-4-3-5-8-15/h3-8,10,12-14,16H,9,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyOPPUIAAYSRLHFZ-KGLIPLIRSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine (CID 95346375) is (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine is C[C@@H](NCCc1ccccc1)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is OPPUIAAYSRLHFZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3/c1-13(14(2)18-12-6-10-17-18)16-11-9-15-7-4-3-5-8-15/h3-8,10,12-14,16H,9,11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 243.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95346375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).