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

C16H16F2N7O2+ — CID 155582660

IUPACN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=[N+]1C=C(NC(=O)c2cnn3ccc(N4CCOCC4)nc23)C(C(F)F)=N1
InChIInChI=1S/C16H15F2N7O2/c1-23-9-11(13(22-23)14(17)18)20-16(26)10-8-19-25-3-2-12(21-15(10)25)24-4-6-27-7-5-24/h2-3,8-9,14H,1,4-7H2/p+1
InChIKeyUFNLDTLBXCCWRF-UHFFFAOYSA-O
MW376.35 g/mol
LogP0.48
Rot. Bonds4

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

N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582660) has the molecular formula C16H16F2N7O2+ and a molecular weight of 376.35 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582660
Molecular FormulaC16H16F2N7O2+
Molecular Weight376.35 g/mol
Exact Mass376.13
IUPAC NameN-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=[N+]1C=C(NC(=O)c2cnn3ccc(N4CCOCC4)nc23)C(C(F)F)=N1
InChIInChI=1S/C16H15F2N7O2/c1-23-9-11(13(22-23)14(17)18)20-16(26)10-8-19-25-3-2-12(21-15(10)25)24-4-6-27-7-5-24/h2-3,8-9,14H,1,4-7H2/p+1
InChIKeyUFNLDTLBXCCWRF-UHFFFAOYSA-O
XLogP0.48
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(difluoromethyl)-1H-pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599617
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599693
1-[5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 157339662
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
N-[1-(2-azaspiro[3.5]nonan-7-yl)-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596374
N-(2-methyl-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl)-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537213
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
N-[3-(difluoromethyl)-1-[4-[[[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166725891
N-[5-(difluoromethyl)-2-methyl-3,4-dihydropyrazol-4-yl]-5-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170021408
N-[3-(difluoromethyl)-1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599596
tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146599491
N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(3R)-3-(trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170021403

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582660) is N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C=[N+]1C=C(NC(=O)c2cnn3ccc(N4CCOCC4)nc23)C(C(F)F)=N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UFNLDTLBXCCWRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F2N7O2/c1-23-9-11(13(22-23)14(17)18)20-16(26)10-8-19-25-3-2-12(21-15(10)25)24-4-6-27-7-5-24/h2-3,8-9,14H,1,4-7H2/p+1.
What are the key properties of N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 376.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylidenepyrazol-1-ium-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).