2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one

C46H43Cl3F6N11O5+ — CID 162042110

IUPAC2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
SMILESCC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)cc[n+]2O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)ccn2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H17ClF3N4O2.C18H16ClF3N4O.C10H10ClN3O2/c1-10(2)17-11(9-23-16-8-15(19)24-26(16)17)5-14(27)7-13-6-12(18(20,21)22)3-4-25(13)28;1-10(2)17-11(9-24-16-8-15(19)25-26(16)17)5-14(27)7-13-6-12(3-4-23-13)18(20,21)22;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h3-4,6,8-10,28H,5,7H2,1-2H3;3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16)/q+1;;
InChIKeyYXKMQLCGTYVLEV-UHFFFAOYSA-N
MW1050.27 g/mol
LogP9.88
Rot. Bonds12

About 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one

2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one (PubChem CID 162042110) has the molecular formula C46H43Cl3F6N11O5+ and a molecular weight of 1050.27 g/mol. Its IUPAC name is 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
PubChem CID162042110
Molecular FormulaC46H43Cl3F6N11O5+
Molecular Weight1050.27 g/mol
Exact Mass1048.24
IUPAC Name2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
SMILESCC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)cc[n+]2O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)ccn2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H17ClF3N4O2.C18H16ClF3N4O.C10H10ClN3O2/c1-10(2)17-11(9-23-16-8-15(19)24-26(16)17)5-14(27)7-13-6-12(18(20,21)22)3-4-25(13)28;1-10(2)17-11(9-24-16-8-15(19)25-26(16)17)5-14(27)7-13-6-12(3-4-23-13)18(20,21)22;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h3-4,6,8-10,28H,5,7H2,1-2H3;3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16)/q+1;;
InChIKeyYXKMQLCGTYVLEV-UHFFFAOYSA-N
XLogP9.88
TPSA199.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.27
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one with MolForge

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Related Compounds

(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 157203062
2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 157970792
1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one
CID 159148797
Tert-butyl 2-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-amine;2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]propan-2-one
CID 159288176
2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine
CID 159425000
1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)propan-2-one;tert-butyl N-[[1-[4-[3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-oxopropyl]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]carbamate;2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 161669137
tert-butyl N-[(2S)-5-[2-chloro-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]-5-oxopentan-2-yl]-N-ethylcarbamate;2-chloro-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid;(4S)-4-(ethylamino)-1-[2-ethyl-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(2R)-2-methylpentan-1-amine
CID 157779994
[7-(2-Chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyridin-2-ylmethanone;[7-(1-hydroxypyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyridin-2-ylmethanone;phosphoryl trichloride;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 157912293
1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 158576063
1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-pyrazol-1-yl-3-pyridinyl)propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 160754111
CID 160879388
CID 160879388

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?
The IUPAC name of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one (CID 162042110) is 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one.
What is the SMILES notation for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?
The canonical SMILES for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one is CC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)cc[n+]2O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)ccn2)cnc2cc(Cl)nn12.
What is the InChIKey of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?
The InChIKey is YXKMQLCGTYVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N4O2.C18H16ClF3N4O.C10H10ClN3O2/c1-10(2)17-11(9-23-16-8-15(19)24-26(16)17)5-14(27)7-13-6-12(18(20,21)22)3-4-25(13)28;1-10(2)17-11(9-24-16-8-15(19)25-26(16)17)5-14(27)7-13-6-12(3-4-23-13)18(20,21)22;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h3-4,6,8-10,28H,5,7H2,1-2H3;3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16)/q+1;;.
What are the key properties of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?
2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one has a molecular weight of 1050.27 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one is sourced from PubChem (CID 162042110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).