[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C15H23F3N4O3 — CID 70718097

IUPAC[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@@H]1CO
InChIInChI=1S/C15H23F3N4O3/c1-2-21(3-4-23)6-10-7-22(8-11(10)9-24)14(25)12-5-13(20-19-12)15(16,17)18/h5,10-11,23-24H,2-4,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyAOALGWZHKXGSCR-GHMZBOCLSA-N
MW364.37 g/mol
LogP0.42
Rot. Bonds7

About [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 70718097) has the molecular formula C15H23F3N4O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID70718097
Molecular FormulaC15H23F3N4O3
Molecular Weight364.37 g/mol
Exact Mass364.17
IUPAC Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@@H]1CO
InChIInChI=1S/C15H23F3N4O3/c1-2-21(3-4-23)6-10-7-22(8-11(10)9-24)14(25)12-5-13(20-19-12)15(16,17)18/h5,10-11,23-24H,2-4,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyAOALGWZHKXGSCR-GHMZBOCLSA-N
XLogP0.42
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 70718097) is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is AOALGWZHKXGSCR-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H23F3N4O3/c1-2-21(3-4-23)6-10-7-22(8-11(10)9-24)14(25)12-5-13(20-19-12)15(16,17)18/h5,10-11,23-24H,2-4,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70718097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).