5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile

C16H16F3N5O — CID 118020584

IUPAC5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)25-14-2-1-12(7-11(14)9-20)24-5-3-10(4-6-24)13-8-15(21)23-22-13/h1-2,7-8,10H,3-6H2,(H3,21,22,23)
InChIKeyNPVFEJJUXWZLCF-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.15
Rot. Bonds3

About 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile

5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 118020584) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile
PubChem CID118020584
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)25-14-2-1-12(7-11(14)9-20)24-5-3-10(4-6-24)13-8-15(21)23-22-13/h1-2,7-8,10H,3-6H2,(H3,21,22,23)
InChIKeyNPVFEJJUXWZLCF-UHFFFAOYSA-N
XLogP3.15
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile (CID 118020584) is 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile is N#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is NPVFEJJUXWZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)25-14-2-1-12(7-11(14)9-20)24-5-3-10(4-6-24)13-8-15(21)23-22-13/h1-2,7-8,10H,3-6H2,(H3,21,22,23).
What are the key properties of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile?
5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 351.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 118020584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).