5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide

C12H18F3N4O+ — CID 68915634

IUPAC5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
SMILESCC1C(C(F)(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O
InChIInChI=1S/C12H17F3N4O/c1-7-9(12(13,14)15)4-3-5-19(7,2)11-8(10(16)20)6-17-18-11/h6-7,9H,3-5H2,1-2H3,(H2-,16,17,18,20)/p+1
InChIKeyDNADZJOVNSJJII-UHFFFAOYSA-O
MW291.30 g/mol
LogP1.81
Rot. Bonds2

About 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide

5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide (PubChem CID 68915634) has the molecular formula C12H18F3N4O+ and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
PubChem CID68915634
Molecular FormulaC12H18F3N4O+
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
SMILESCC1C(C(F)(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O
InChIInChI=1S/C12H17F3N4O/c1-7-9(12(13,14)15)4-3-5-19(7,2)11-8(10(16)20)6-17-18-11/h6-7,9H,3-5H2,1-2H3,(H2-,16,17,18,20)/p+1
InChIKeyDNADZJOVNSJJII-UHFFFAOYSA-O
XLogP1.81
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide (CID 68915634) is 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide is CC1C(C(F)(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O.
What is the InChIKey of 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is DNADZJOVNSJJII-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F3N4O/c1-7-9(12(13,14)15)4-3-5-19(7,2)11-8(10(16)20)6-17-18-11/h6-7,9H,3-5H2,1-2H3,(H2-,16,17,18,20)/p+1.
What are the key properties of 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 291.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dimethyl-3-(trifluoromethyl)piperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 68915634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).