tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C21H23F3N6O4 — CID 137025655

IUPACtert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C21H23F3N6O4/c1-20(2,3)34-19(33)28-7-4-12(5-8-28)13-10-14(31)26-17-15(18(32)29-9-6-25-11-29)16(21(22,23)24)27-30(13)17/h6,9-12H,4-5,7-8H2,1-3H3,(H,26,31)
InChIKeyANMLWNIFWNXGAD-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025655) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025655
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Nametert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C21H23F3N6O4/c1-20(2,3)34-19(33)28-7-4-12(5-8-28)13-10-14(31)26-17-15(18(32)29-9-6-25-11-29)16(21(22,23)24)27-30(13)17/h6,9-12H,4-5,7-8H2,1-3H3,(H,26,31)
InChIKeyANMLWNIFWNXGAD-UHFFFAOYSA-N
XLogP3.04
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10118930, Example 84
CID 137251821
4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137025653
N-(3-imidazol-1-ylpropyl)-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502117
tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025843
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025892
tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251804
5-oxo-7-piperidin-4-yl-N-[(1-propylimidazol-2-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251820
tert-butyl 4-[3-[[2-(3-methylimidazol-4-yl)-2-oxoethyl]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 148052684
7-[1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-2-yl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 110118175
7-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 110118176
7-[(2S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-2-yl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 124995744
7-[(2R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-2-yl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 124995745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025655) is tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ANMLWNIFWNXGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-20(2,3)34-19(33)28-7-4-12(5-8-28)13-10-14(31)26-17-15(18(32)29-9-6-25-11-29)16(21(22,23)24)27-30(13)17/h6,9-12H,4-5,7-8H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 480.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).