(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine

C16H21N3 — CID 95280050

IUPAC(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NC/C=C/c1ccccc1)[C@@H](C)n1cccn1
InChIInChI=1S/C16H21N3/c1-14(15(2)19-13-7-12-18-19)17-11-6-10-16-8-4-3-5-9-16/h3-10,12-15,17H,11H2,1-2H3/b10-6+/t14-,15+/m0/s1
InChIKeyWOXCOILEFBGPOT-SZVFQDTKSA-N
MW255.37 g/mol
LogP3.14
Rot. Bonds6

About (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95280050) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95280050
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NC/C=C/c1ccccc1)[C@@H](C)n1cccn1
InChIInChI=1S/C16H21N3/c1-14(15(2)19-13-7-12-18-19)17-11-6-10-16-8-4-3-5-9-16/h3-10,12-15,17H,11H2,1-2H3/b10-6+/t14-,15+/m0/s1
InChIKeyWOXCOILEFBGPOT-SZVFQDTKSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine (CID 95280050) is (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine is C[C@H](NC/C=C/c1ccccc1)[C@@H](C)n1cccn1.
What is the InChIKey of (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is WOXCOILEFBGPOT-SZVFQDTKSA-N. The full InChI is InChI=1S/C16H21N3/c1-14(15(2)19-13-7-12-18-19)17-11-6-10-16-8-4-3-5-9-16/h3-10,12-15,17H,11H2,1-2H3/b10-6+/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 255.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(E)-3-phenylprop-2-enyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95280050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).