5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

C17H21F3N6O2 — CID 100680284

IUPAC5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@H](C(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1)n1cccn1
InChIInChI=1S/C17H21F3N6O2/c1-11(26-6-2-5-22-26)16(28)25-7-3-12(4-8-25)13-9-14(24-23-13)15(27)21-10-17(18,19)20/h2,5-6,9,11-12H,3-4,7-8,10H2,1H3,(H,21,27)(H,23,24)/t11-/m1/s1
InChIKeyPHZUDWOKZURSQJ-LLVKDONJSA-N
MW398.39 g/mol
LogP1.87
Rot. Bonds5

About 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (PubChem CID 100680284) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
PubChem CID100680284
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@H](C(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1)n1cccn1
InChIInChI=1S/C17H21F3N6O2/c1-11(26-6-2-5-22-26)16(28)25-7-3-12(4-8-25)13-9-14(24-23-13)15(27)21-10-17(18,19)20/h2,5-6,9,11-12H,3-4,7-8,10H2,1H3,(H,21,27)(H,23,24)/t11-/m1/s1
InChIKeyPHZUDWOKZURSQJ-LLVKDONJSA-N
XLogP1.87
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (CID 100680284) is 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is C[C@H](C(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1)n1cccn1.
What is the InChIKey of 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is PHZUDWOKZURSQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-11(26-6-2-5-22-26)16(28)25-7-3-12(4-8-25)13-9-14(24-23-13)15(27)21-10-17(18,19)20/h2,5-6,9,11-12H,3-4,7-8,10H2,1H3,(H,21,27)(H,23,24)/t11-/m1/s1.
What are the key properties of 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R)-2-pyrazol-1-ylpropanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 100680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).