5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C17H15F2N4O+ — CID 163980859

IUPAC5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2ccc([NH+]3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H14F2N4O/c18-12-3-4-14(19)13(8-12)15-2-1-6-22(15)16-5-7-23-17(21-16)11(10-24)9-20-23/h3-5,7-10,15H,1-2,6H2/p+1
InChIKeySYGIIIFQNSTTQB-UHFFFAOYSA-O
MW329.33 g/mol
LogP1.87
Rot. Bonds3

About 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 163980859) has the molecular formula C17H15F2N4O+ and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID163980859
Molecular FormulaC17H15F2N4O+
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2ccc([NH+]3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H14F2N4O/c18-12-3-4-14(19)13(8-12)15-2-1-6-22(15)16-5-7-23-17(21-16)11(10-24)9-20-23/h3-5,7-10,15H,1-2,6H2/p+1
InChIKeySYGIIIFQNSTTQB-UHFFFAOYSA-O
XLogP1.87
TPSA51.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 175129299
5-[(2R)-2-[2-(2-aminoethoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 86691735
5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 134386283
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 121395051
3-formylpyrazolo[1,5-a]pyrimidine-5-carbonitrile
CID 130047076
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
CID 121394892
(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
CID 121395239
2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde
CID 88580144
2-(2,5-difluorophenyl)azepane-1-carbaldehyde
CID 176681918
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 121395172

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 163980859) is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1cnn2ccc([NH+]3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is SYGIIIFQNSTTQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14F2N4O/c18-12-3-4-14(19)13(8-12)15-2-1-6-22(15)16-5-7-23-17(21-16)11(10-24)9-20-23/h3-5,7-10,15H,1-2,6H2/p+1.
What are the key properties of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 329.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-ium-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 163980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).