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

C14H21F3N4O2 — CID 72884128

IUPAC[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@@H]1CO
InChIInChI=1S/C14H21F3N4O2/c1-3-20(2)5-9-6-21(7-10(9)8-22)13(23)11-4-12(19-18-11)14(15,16)17/h4,9-10,22H,3,5-8H2,1-2H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyHUFVOQCAPQXXAQ-NXEZZACHSA-N
MW334.34 g/mol
LogP1.06
Rot. Bonds5

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

[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 72884128) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID72884128
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@@H]1CO
InChIInChI=1S/C14H21F3N4O2/c1-3-20(2)5-9-6-21(7-10(9)8-22)13(23)11-4-12(19-18-11)14(15,16)17/h4,9-10,22H,3,5-8H2,1-2H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyHUFVOQCAPQXXAQ-NXEZZACHSA-N
XLogP1.06
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 72884128) is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CCN(C)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(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is HUFVOQCAPQXXAQ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-3-20(2)5-9-6-21(7-10(9)8-22)13(23)11-4-12(19-18-11)14(15,16)17/h4,9-10,22H,3,5-8H2,1-2H3,(H,18,19)/t9-,10-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 334.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 72884128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).