1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole

C15H16F3N3O — CID 117125078

IUPAC1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESFC(F)(F)c1ccc(Oc2cnn(CC3CCNC3)c2)cc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)12-1-3-13(4-2-12)22-14-8-20-21(10-14)9-11-5-6-19-7-11/h1-4,8,10-11,19H,5-7,9H2
InChIKeyYPZKNILJZUDNEB-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.30
Rot. Bonds4

About 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole

1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 117125078) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID117125078
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESFC(F)(F)c1ccc(Oc2cnn(CC3CCNC3)c2)cc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)12-1-3-13(4-2-12)22-14-8-20-21(10-14)9-11-5-6-19-7-11/h1-4,8,10-11,19H,5-7,9H2
InChIKeyYPZKNILJZUDNEB-UHFFFAOYSA-N
XLogP3.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-fluorophenoxy)pyrazol-1-yl]methyl]piperidine
CID 115055512
4-(1,1-difluoroethyl)-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 84734901
1-(cyclopropylmethyl)-4-(pyrrolidin-3-ylmethoxy)pyrazole
CID 164576587
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
(3S)-3-[(4-methoxypyrazol-1-yl)methyl]piperidine
CID 165430584
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772
4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 165429519
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
4-phenyl-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 55113009
3-[[4-(2-fluoropropan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 84735734
1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 62371096
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole (CID 117125078) is 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole is FC(F)(F)c1ccc(Oc2cnn(CC3CCNC3)c2)cc1.
What is the InChIKey of 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is YPZKNILJZUDNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)12-1-3-13(4-2-12)22-14-8-20-21(10-14)9-11-5-6-19-7-11/h1-4,8,10-11,19H,5-7,9H2.
What are the key properties of 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole?
1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 311.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 117125078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).