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

C14H16ClF3N4O3 — CID 137251800

IUPAC2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3.ClH/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8;/h5-6,8,18H,1-4,7H2,(H,20,22);1H
InChIKeyPDFZWCQZOSKFGX-UHFFFAOYSA-N
MW380.75 g/mol
LogP1.63
Rot. Bonds3

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

2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride (PubChem CID 137251800) has the molecular formula C14H16ClF3N4O3 and a molecular weight of 380.75 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
PubChem CID137251800
Molecular FormulaC14H16ClF3N4O3
Molecular Weight380.75 g/mol
Exact Mass380.09
IUPAC Name2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3.ClH/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8;/h5-6,8,18H,1-4,7H2,(H,20,22);1H
InChIKeyPDFZWCQZOSKFGX-UHFFFAOYSA-N
XLogP1.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
CID 137251710
3-(2,2-dimethylbutanoyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018670
3-(piperidine-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137025847
N-(2-methylpropyl)-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251700
3-acetyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;ethylbenzene
CID 145075530
5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251852
ethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137018404
5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251708
3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137025864
3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 145075510
tert-butyl 4-[3-(methylidenecarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018335
2,2-difluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137018619

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride (CID 137251800) is 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride is Cl.O=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
The InChIKey is PDFZWCQZOSKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3.ClH/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8;/h5-6,8,18H,1-4,7H2,(H,20,22);1H.
What are the key properties of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride?
2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride has a molecular weight of 380.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 137251800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).