5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C17H13F3N4O — CID 175129299

IUPAC5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2cc(F)c(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F3N4O/c18-11-3-4-13(19)12(6-11)15-2-1-5-23(15)17-14(20)8-24-16(22-17)10(9-25)7-21-24/h3-4,6-9,15H,1-2,5H2
InChIKeyYLTUUEFNFLJKSY-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.30
Rot. Bonds3

About 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 175129299) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID175129299
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2cc(F)c(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F3N4O/c18-11-3-4-13(19)12(6-11)15-2-1-5-23(15)17-14(20)8-24-16(22-17)10(9-25)7-21-24/h3-4,6-9,15H,1-2,5H2
InChIKeyYLTUUEFNFLJKSY-UHFFFAOYSA-N
XLogP3.30
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 175129299) is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1cnn2cc(F)c(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is YLTUUEFNFLJKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-11-3-4-13(19)12(6-11)15-2-1-5-23(15)17-14(20)8-24-16(22-17)10(9-25)7-21-24/h3-4,6-9,15H,1-2,5H2.
What are the key properties of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 346.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 175129299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).