N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C14H13F2N6O+ — CID 156823348

IUPACN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=[N+]1C=C(NC(=O)c2cnn3cc(CC)cnc23)C(C(F)F)=N1
InChIInChI=1S/C14H12F2N6O/c1-3-8-4-17-13-9(5-18-22(13)6-8)14(23)19-10-7-21(2)20-11(10)12(15)16/h4-7,12H,2-3H2,1H3/p+1
InChIKeyIQSGUAGDFTYSQJ-UHFFFAOYSA-O
MW319.30 g/mol
LogP1.21
Rot. Bonds4

About N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823348) has the molecular formula C14H13F2N6O+ and a molecular weight of 319.30 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID156823348
Molecular FormulaC14H13F2N6O+
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC NameN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=[N+]1C=C(NC(=O)c2cnn3cc(CC)cnc23)C(C(F)F)=N1
InChIInChI=1S/C14H12F2N6O/c1-3-8-4-17-13-9(5-18-22(13)6-8)14(23)19-10-7-21(2)20-11(10)12(15)16/h4-7,12H,2-3H2,1H3/p+1
InChIKeyIQSGUAGDFTYSQJ-UHFFFAOYSA-O
XLogP1.21
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-isobutyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2821351
2-Methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1478930
N-[(E)-(dimethylamino)methylidene]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4322478
N-methyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2821149
N-butan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414545
N-(2,2-difluoroethyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 134795310
N-(2,2-difluoroethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90374502
2-amino-6-(1-cyanoethyl)-N-[(E)-1-(ethylideneamino)prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134574496
6-Methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15042089
2-methyl-N-prop-2-ynylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 134791665
N-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 134792581
2-methyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 134793074

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823348) is N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C=[N+]1C=C(NC(=O)c2cnn3cc(CC)cnc23)C(C(F)F)=N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IQSGUAGDFTYSQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12F2N6O/c1-3-8-4-17-13-9(5-18-22(13)6-8)14(23)19-10-7-21(2)20-11(10)12(15)16/h4-7,12H,2-3H2,1H3/p+1.
What are the key properties of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 319.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-6-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).