1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile

C16H15F3N4O — CID 174214788

IUPAC1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)12-3-1-11(2-4-12)10-24-15-9-21-8-14(15)23-6-5-13(7-20)22-23/h1-6,14-15,21H,8-10H2
InChIKeyIEYYPPMLXFKLCE-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.50
Rot. Bonds4

About 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile

1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile (PubChem CID 174214788) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
PubChem CID174214788
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)12-3-1-11(2-4-12)10-24-15-9-21-8-14(15)23-6-5-13(7-20)22-23/h1-6,14-15,21H,8-10H2
InChIKeyIEYYPPMLXFKLCE-UHFFFAOYSA-N
XLogP2.50
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile (CID 174214788) is 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile is N#Cc1ccn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The InChIKey is IEYYPPMLXFKLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)12-3-1-11(2-4-12)10-24-15-9-21-8-14(15)23-6-5-13(7-20)22-23/h1-6,14-15,21H,8-10H2.
What are the key properties of 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile has a molecular weight of 336.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 174214788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).