tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride

C22H30ClF3N6O5 — CID 137251715

IUPACtert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1.Cl
InChIInChI=1S/C22H29F3N6O5.ClH/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25;/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33);1H
InChIKeyISJSFXXLCQGEDX-UHFFFAOYSA-N
MW550.97 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride

tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 137251715) has the molecular formula C22H30ClF3N6O5 and a molecular weight of 550.97 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID137251715
Molecular FormulaC22H30ClF3N6O5
Molecular Weight550.97 g/mol
Exact Mass550.19
IUPAC Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1.Cl
InChIInChI=1S/C22H29F3N6O5.ClH/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25;/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33);1H
InChIKeyISJSFXXLCQGEDX-UHFFFAOYSA-N
XLogP3.40
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (CID 137251715) is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1.Cl.
What is the InChIKey of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is ISJSFXXLCQGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O5.ClH/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25;/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33);1H.
What are the key properties of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 550.97 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 137251715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).