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

C16H19F3N4O3 — CID 137018636

IUPAC3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCC(F)(F)F
InChIInChI=1S/C16H19F3N4O3/c1-9-13(15(25)26-7-4-16(17,18)19)14-21-12(24)8-11(23(14)22-9)10-2-5-20-6-3-10/h8,10,20H,2-7H2,1H3,(H,21,24)
InChIKeyRESFUYYGDXVUNI-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.91
Rot. Bonds4

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

3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018636) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018636
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCC(F)(F)F
InChIInChI=1S/C16H19F3N4O3/c1-9-13(15(25)26-7-4-16(17,18)19)14-21-12(24)8-11(23(14)22-9)10-2-5-20-6-3-10/h8,10,20H,2-7H2,1H3,(H,21,24)
InChIKeyRESFUYYGDXVUNI-UHFFFAOYSA-N
XLogP1.91
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018636) is 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is RESFUYYGDXVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-9-13(15(25)26-7-4-16(17,18)19)14-21-12(24)8-11(23(14)22-9)10-2-5-20-6-3-10/h8,10,20H,2-7H2,1H3,(H,21,24).
What are the key properties of 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).