5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

C17H20F3N5O2 — CID 91816588

IUPAC5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)Cn3cccc3)CC2)[nH]n1
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)11-21-16(27)14-9-13(22-23-14)12-3-7-25(8-4-12)15(26)10-24-5-1-2-6-24/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,21,27)(H,22,23)
InChIKeyQQARPMHBSZVWKU-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.91
Rot. Bonds5

About 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91816588) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
PubChem CID91816588
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)Cn3cccc3)CC2)[nH]n1
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)11-21-16(27)14-9-13(22-23-14)12-3-7-25(8-4-12)15(26)10-24-5-1-2-6-24/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,21,27)(H,22,23)
InChIKeyQQARPMHBSZVWKU-UHFFFAOYSA-N
XLogP1.91
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (CID 91816588) is 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is O=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)Cn3cccc3)CC2)[nH]n1.
What is the InChIKey of 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is QQARPMHBSZVWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c18-17(19,20)11-21-16(27)14-9-13(22-23-14)12-3-7-25(8-4-12)15(26)10-24-5-1-2-6-24/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,21,27)(H,22,23).
What are the key properties of 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).