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

C12H16ClN3O — CID 95276291

IUPAC(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1ccc(Cl)o1)[C@H](C)n1cccn1
InChIInChI=1S/C12H16ClN3O/c1-9(10(2)16-7-3-6-15-16)14-8-11-4-5-12(13)17-11/h3-7,9-10,14H,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyZPGCXGQWLOPAPB-ZJUUUORDSA-N
MW253.73 g/mol
LogP2.87
Rot. Bonds5

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

(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95276291) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95276291
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1ccc(Cl)o1)[C@H](C)n1cccn1
InChIInChI=1S/C12H16ClN3O/c1-9(10(2)16-7-3-6-15-16)14-8-11-4-5-12(13)17-11/h3-7,9-10,14H,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyZPGCXGQWLOPAPB-ZJUUUORDSA-N
XLogP2.87
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(2S,3R)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95347651
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
N-[(5-chlorofuran-2-yl)methyl]-3-ethylpentan-2-amine
CID 63842241
(2R,3S)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95351926
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249
(2S,3S)-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759596
(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95281606
(2S,3R)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95348592
(2S,3R)-N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95329802
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276363
(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95286014

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95276291) is (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is C[C@@H](NCc1ccc(Cl)o1)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is ZPGCXGQWLOPAPB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-9(10(2)16-7-3-6-15-16)14-8-11-4-5-12(13)17-11/h3-7,9-10,14H,8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 253.73 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95276291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).