[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate

C16H17F3N4O2 — CID 123574992

IUPAC[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
SMILESNc1cc(C2CC(C(F)(F)F)CCN2OC(=O)c2ccccc2)[nH]n1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)11-6-7-23(13(8-11)12-9-14(20)22-21-12)25-15(24)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2,(H3,20,21,22)
InChIKeyBEMPLKMJGHROQI-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.08
Rot. Bonds3

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

[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate (PubChem CID 123574992) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
PubChem CID123574992
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
SMILESNc1cc(C2CC(C(F)(F)F)CCN2OC(=O)c2ccccc2)[nH]n1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)11-6-7-23(13(8-11)12-9-14(20)22-21-12)25-15(24)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2,(H3,20,21,22)
InChIKeyBEMPLKMJGHROQI-UHFFFAOYSA-N
XLogP3.08
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 67523040
4-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 121921805
3-[[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 122029320
3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
CID 138055040
[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
CID 123617274
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135
(3-Amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate
CID 153105987
(2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl) benzoate
CID 163809206

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate?
The IUPAC name of [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate (CID 123574992) is [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate.
What is the SMILES notation for [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate?
The canonical SMILES for [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate is Nc1cc(C2CC(C(F)(F)F)CCN2OC(=O)c2ccccc2)[nH]n1.
What is the InChIKey of [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate?
The InChIKey is BEMPLKMJGHROQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)11-6-7-23(13(8-11)12-9-14(20)22-21-12)25-15(24)10-4-2-1-3-5-10/h1-5,9,11,13H,6-8H2,(H3,20,21,22).
What are the key properties of [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate?
[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate has a molecular weight of 354.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate is sourced from PubChem (CID 123574992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).