pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone

C18H18F3N3O2 — CID 24951942

IUPACpyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)16-14-7-10-26-11-15(14)24(22-16)13-5-3-12(4-6-13)17(25)23-8-1-2-9-23/h3-6H,1-2,7-11H2
InChIKeyUHTWSBHKNUALPU-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.20
Rot. Bonds2

About pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone

pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone (PubChem CID 24951942) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
PubChem CID24951942
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Namepyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)16-14-7-10-26-11-15(14)24(22-16)13-5-3-12(4-6-13)17(25)23-8-1-2-9-23/h3-6H,1-2,7-11H2
InChIKeyUHTWSBHKNUALPU-UHFFFAOYSA-N
XLogP3.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone (CID 24951942) is pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone is O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The InChIKey is UHTWSBHKNUALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)16-14-7-10-26-11-15(14)24(22-16)13-5-3-12(4-6-13)17(25)23-8-1-2-9-23/h3-6H,1-2,7-11H2.
What are the key properties of pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone has a molecular weight of 365.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 24951942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).