(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine

C15H20FN3O — CID 95759601

IUPAC(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccc(F)cc1CN[C@H](C)[C@H](C)n1cccn1
InChIInChI=1S/C15H20FN3O/c1-11(12(2)19-8-4-7-18-19)17-10-13-9-14(16)5-6-15(13)20-3/h4-9,11-12,17H,10H2,1-3H3/t11-,12+/m1/s1
InChIKeyXETBRLHWSBCNLN-NEPJUHHUSA-N
MW277.34 g/mol
LogP2.77
Rot. Bonds6

About (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine

(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95759601) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95759601
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccc(F)cc1CN[C@H](C)[C@H](C)n1cccn1
InChIInChI=1S/C15H20FN3O/c1-11(12(2)19-8-4-7-18-19)17-10-13-9-14(16)5-6-15(13)20-3/h4-9,11-12,17H,10H2,1-3H3/t11-,12+/m1/s1
InChIKeyXETBRLHWSBCNLN-NEPJUHHUSA-N
XLogP2.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759561
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95280025
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95281267
(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95277535
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
N-methyl-2-[2-[[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenoxy]acetamide
CID 95277041
N,N-dimethyl-2-[2-[[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenoxy]acetamide
CID 95290372
(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276405
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
CID 98763965
(2S,3R)-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276265

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95759601) is (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine is COc1ccc(F)cc1CN[C@H](C)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is XETBRLHWSBCNLN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-11(12(2)19-8-4-7-18-19)17-10-13-9-14(16)5-6-15(13)20-3/h4-9,11-12,17H,10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 277.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95759601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).