(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine

C13H18N4 — CID 95277106

IUPAC(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
SMILESC[C@H](NCc1ccncc1)[C@H](C)n1cccn1
InChIInChI=1S/C13H18N4/c1-11(12(2)17-9-3-6-16-17)15-10-13-4-7-14-8-5-13/h3-9,11-12,15H,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyCSIALOJBZURQKV-RYUDHWBXSA-N
MW230.32 g/mol
LogP2.02
Rot. Bonds5

About (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine

(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine (PubChem CID 95277106) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
PubChem CID95277106
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
SMILESC[C@H](NCc1ccncc1)[C@H](C)n1cccn1
InChIInChI=1S/C13H18N4/c1-11(12(2)17-9-3-6-16-17)15-10-13-4-7-14-8-5-13/h3-9,11-12,15H,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyCSIALOJBZURQKV-RYUDHWBXSA-N
XLogP2.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95279915
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95281267
(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
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
(2R,3R)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276955
(2S,3R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95275074
[4-[[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95344993
(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine
CID 95346375
(2R,3R)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276258
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine?
The IUPAC name of (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine (CID 95277106) is (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine.
What is the SMILES notation for (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine?
The canonical SMILES for (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine is C[C@H](NCc1ccncc1)[C@H](C)n1cccn1.
What is the InChIKey of (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine?
The InChIKey is CSIALOJBZURQKV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18N4/c1-11(12(2)17-9-3-6-16-17)15-10-13-4-7-14-8-5-13/h3-9,11-12,15H,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine?
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine has a molecular weight of 230.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine is sourced from PubChem (CID 95277106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).