[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C14H19F3N4O2 — CID 110108164

IUPAC[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-19-12(14(15,16)17)6-9(18-19)13(23)21-7-10(11(22)8-21)20-4-2-3-5-20/h6,10-11,22H,2-5,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyWCOUCQFWCZNYOR-GHMZBOCLSA-N
MW332.33 g/mol
LogP0.72
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 110108164) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID110108164
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-19-12(14(15,16)17)6-9(18-19)13(23)21-7-10(11(22)8-21)20-4-2-3-5-20/h6,10-11,22H,2-5,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyWCOUCQFWCZNYOR-GHMZBOCLSA-N
XLogP0.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 110108164) is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1C(F)(F)F.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is WCOUCQFWCZNYOR-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-19-12(14(15,16)17)6-9(18-19)13(23)21-7-10(11(22)8-21)20-4-2-3-5-20/h6,10-11,22H,2-5,7-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 332.33 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 110108164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).