[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

C20H19F3N4O2 — CID 39699339

IUPAC[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CCO1
InChIInChI=1S/C20H19F3N4O2/c1-14-13-26(9-10-29-14)19(28)17-12-24-27(18(17)25-7-2-3-8-25)16-6-4-5-15(11-16)20(21,22)23/h2-8,11-12,14H,9-10,13H2,1H3/t14-/m1/s1
InChIKeyVMKIELWUDPCPPU-CQSZACIVSA-N
MW404.39 g/mol
LogP3.54
Rot. Bonds3

About [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 39699339) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID39699339
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CCO1
InChIInChI=1S/C20H19F3N4O2/c1-14-13-26(9-10-29-14)19(28)17-12-24-27(18(17)25-7-2-3-8-25)16-6-4-5-15(11-16)20(21,22)23/h2-8,11-12,14H,9-10,13H2,1H3/t14-/m1/s1
InChIKeyVMKIELWUDPCPPU-CQSZACIVSA-N
XLogP3.54
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 39699339) is [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CCO1.
What is the InChIKey of [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is VMKIELWUDPCPPU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-14-13-26(9-10-29-14)19(28)17-12-24-27(18(17)25-7-2-3-8-25)16-6-4-5-15(11-16)20(21,22)23/h2-8,11-12,14H,9-10,13H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 404.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 39699339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).