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

C17H15F3N6O4 — CID 137025653

IUPAC4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C17H15F3N6O4/c18-17(19,20)13-12(15(28)25-6-3-21-8-25)14-22-11(27)7-10(26(14)23-13)9-1-4-24(5-2-9)16(29)30/h3,6-9H,1-2,4-5H2,(H,22,27)(H,29,30)
InChIKeyPVXIBGAJLAFKTK-UHFFFAOYSA-N
MW424.34 g/mol
LogP1.78
Rot. Bonds2

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

4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137025653) has the molecular formula C17H15F3N6O4 and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137025653
Molecular FormulaC17H15F3N6O4
Molecular Weight424.34 g/mol
Exact Mass424.11
IUPAC Name4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C17H15F3N6O4/c18-17(19,20)13-12(15(28)25-6-3-21-8-25)14-22-11(27)7-10(26(14)23-13)9-1-4-24(5-2-9)16(29)30/h3,6-9H,1-2,4-5H2,(H,22,27)(H,29,30)
InChIKeyPVXIBGAJLAFKTK-UHFFFAOYSA-N
XLogP1.78
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 84
CID 137251821
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025655
N-(3-imidazol-1-ylpropyl)-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502117
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
7-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 124999015

Frequently Asked Questions

What is the IUPAC name of 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137025653) is 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)c(C(F)(F)F)nn23)CC1.
What is the InChIKey of 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is PVXIBGAJLAFKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O4/c18-17(19,20)13-12(15(28)25-6-3-21-8-25)14-22-11(27)7-10(26(14)23-13)9-1-4-24(5-2-9)16(29)30/h3,6-9H,1-2,4-5H2,(H,22,27)(H,29,30).
What are the key properties of 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 424.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137025653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).