2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C14H16F2N4O3 — CID 137018542

IUPAC2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OCC(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H16F2N4O3/c15-11(16)7-23-14(22)9-6-18-20-10(5-12(21)19-13(9)20)8-1-3-17-4-2-8/h5-6,8,11,17H,1-4,7H2,(H,19,21)
InChIKeyFAVOLPZWVBZOEL-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.91
Rot. Bonds4

About 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018542) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018542
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OCC(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H16F2N4O3/c15-11(16)7-23-14(22)9-6-18-20-10(5-12(21)19-13(9)20)8-1-3-17-4-2-8/h5-6,8,11,17H,1-4,7H2,(H,19,21)
InChIKeyFAVOLPZWVBZOEL-UHFFFAOYSA-N
XLogP0.91
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 352
CID 137018395
US10118930, Example 354
CID 137018397
US10118930, Example 458
CID 137018404
US10118930, Example 367
CID 137018439
US10118930, Example 461
CID 137018487
US10118930, Example 355
CID 137018549
US10118930, Example 103
CID 137018571
US10118930, Example 463
CID 137018607
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 326
CID 137018650

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018542) is 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is O=C(OCC(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FAVOLPZWVBZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c15-11(16)7-23-14(22)9-6-18-20-10(5-12(21)19-13(9)20)8-1-3-17-4-2-8/h5-6,8,11,17H,1-4,7H2,(H,19,21).
What are the key properties of 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).