5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide

C12H19F2N4O+ — CID 68915633

IUPAC5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
SMILESCC1C(C(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O
InChIInChI=1S/C12H18F2N4O/c1-7-8(10(13)14)4-3-5-18(7,2)12-9(11(15)19)6-16-17-12/h6-8,10H,3-5H2,1-2H3,(H2-,15,16,17,19)/p+1
InChIKeyKBMSFSFMDILELR-UHFFFAOYSA-O
MW273.31 g/mol
LogP1.51
Rot. Bonds3

About 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide

5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide (PubChem CID 68915633) has the molecular formula C12H19F2N4O+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
PubChem CID68915633
Molecular FormulaC12H19F2N4O+
Molecular Weight273.31 g/mol
Exact Mass273.15
IUPAC Name5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide
SMILESCC1C(C(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O
InChIInChI=1S/C12H18F2N4O/c1-7-8(10(13)14)4-3-5-18(7,2)12-9(11(15)19)6-16-17-12/h6-8,10H,3-5H2,1-2H3,(H2-,15,16,17,19)/p+1
InChIKeyKBMSFSFMDILELR-UHFFFAOYSA-O
XLogP1.51
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.51
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-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide (CID 68915633) is 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide is CC1C(C(F)F)CCC[N+]1(C)c1[nH]ncc1C(N)=O.
What is the InChIKey of 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is KBMSFSFMDILELR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18F2N4O/c1-7-8(10(13)14)4-3-5-18(7,2)12-9(11(15)19)6-16-17-12/h6-8,10H,3-5H2,1-2H3,(H2-,15,16,17,19)/p+1.
What are the key properties of 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide?
5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 273.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-1,2-dimethylpiperidin-1-ium-1-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 68915633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).