2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile

C17H17F3N4 — CID 1482140

IUPAC2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C17H17F3N4/c18-17(19,20)14-3-1-2-13(10-14)16-11-15(22-23-16)12-4-7-24(8-5-12)9-6-21/h1-3,10-12H,4-5,7-9H2,(H,22,23)
InChIKeyATBKNGYRCOWNQL-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.80
Rot. Bonds3

About 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile

2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile (PubChem CID 1482140) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile
PubChem CID1482140
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C17H17F3N4/c18-17(19,20)14-3-1-2-13(10-14)16-11-15(22-23-16)12-4-7-24(8-5-12)9-6-21/h1-3,10-12H,4-5,7-9H2,(H,22,23)
InChIKeyATBKNGYRCOWNQL-UHFFFAOYSA-N
XLogP3.80
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile (CID 1482140) is 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile is N#CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1.
What is the InChIKey of 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The InChIKey is ATBKNGYRCOWNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4/c18-17(19,20)14-3-1-2-13(10-14)16-11-15(22-23-16)12-4-7-24(8-5-12)9-6-21/h1-3,10-12H,4-5,7-9H2,(H,22,23).
What are the key properties of 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile?
2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 1482140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).