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

C15H18ClF3N4O3 — CID 137251751

IUPAC3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H17F3N4O3.ClH/c16-15(17,18)3-6-25-14(24)10-8-20-22-11(7-12(23)21-13(10)22)9-1-4-19-5-2-9;/h7-9,19H,1-6H2,(H,21,23);1H
InChIKeyXAMRSDNEFOZBAS-UHFFFAOYSA-N
MW394.78 g/mol
LogP2.02
Rot. Bonds4

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

3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride (PubChem CID 137251751) has the molecular formula C15H18ClF3N4O3 and a molecular weight of 394.78 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
PubChem CID137251751
Molecular FormulaC15H18ClF3N4O3
Molecular Weight394.78 g/mol
Exact Mass394.10
IUPAC Name3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H17F3N4O3.ClH/c16-15(17,18)3-6-25-14(24)10-8-20-22-11(7-12(23)21-13(10)22)9-1-4-19-5-2-9;/h7-9,19H,1-6H2,(H,21,23);1H
InChIKeyXAMRSDNEFOZBAS-UHFFFAOYSA-N
XLogP2.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 52.02
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 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The IUPAC name of 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride (CID 137251751) is 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride.
What is the SMILES notation for 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The canonical SMILES for 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride is Cl.O=C(OCCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The InChIKey is XAMRSDNEFOZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3.ClH/c16-15(17,18)3-6-25-14(24)10-8-20-22-11(7-12(23)21-13(10)22)9-1-4-19-5-2-9;/h7-9,19H,1-6H2,(H,21,23);1H.
What are the key properties of 3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride has a molecular weight of 394.78 g/mol, XLogP of 2.02, 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 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 137251751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).