(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine

C20H24N4O — CID 95279915

IUPAC(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
SMILESC[C@H](NCc1ccc(OCc2ccncc2)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C20H24N4O/c1-16(17(2)24-13-3-10-23-24)22-14-18-4-6-20(7-5-18)25-15-19-8-11-21-12-9-19/h3-13,16-17,22H,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyHUALFRVBHMUZGI-DLBZAZTESA-N
MW336.44 g/mol
LogP3.60
Rot. Bonds8

About (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine

(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine (PubChem CID 95279915) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
PubChem CID95279915
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
SMILESC[C@H](NCc1ccc(OCc2ccncc2)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C20H24N4O/c1-16(17(2)24-13-3-10-23-24)22-14-18-4-6-20(7-5-18)25-15-19-8-11-21-12-9-19/h3-13,16-17,22H,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyHUALFRVBHMUZGI-DLBZAZTESA-N
XLogP3.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(2R,3R)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276258
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95281267
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2S)-3-methyl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 28669868
[4-[[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95344993
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249
(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95281606
(2R,3R)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276955
N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 23397058
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine?
The IUPAC name of (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine (CID 95279915) is (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine is C[C@H](NCc1ccc(OCc2ccncc2)cc1)[C@@H](C)n1cccn1.
What is the InChIKey of (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine?
The InChIKey is HUALFRVBHMUZGI-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N4O/c1-16(17(2)24-13-3-10-23-24)22-14-18-4-6-20(7-5-18)25-15-19-8-11-21-12-9-19/h3-13,16-17,22H,14-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine?
(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine has a molecular weight of 336.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 95279915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).