1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate

C47H48AlCl7F6N10O4 — CID 158173510

IUPAC1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate
SMILESCC(=O)[O-].CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2c(C(=O)C(F)(F)F)cnn12.CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2ccnn12.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.Cl[Al](Cl)Cl
InChIInChI=1S/C19H17Cl2F3N4O.C17H18Cl2N4.C9H10F3N2O.C2H4O2.Al.3ClH/c1-9(2)10(3)26-18-14(11-6-4-5-7-13(11)20)16(21)27-17-12(8-25-28(17)18)15(29)19(22,23)24;1-10(2)11(3)21-17-15(12-6-4-5-7-13(12)18)16(19)22-14-8-9-20-23(14)17;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;1-2(3)4;;;;/h4-10,26H,1-3H3;4-11,21H,1-3H3;3-6H,1-2H3;1H3,(H,3,4);;3*1H/q;;+1;;+3;;;/p-4
InChIKeyDBADHZFRYYUKSV-UHFFFAOYSA-J
MW1206.11 g/mol
LogP12.75
Rot. Bonds10

About 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate

1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate (PubChem CID 158173510) has the molecular formula C47H48AlCl7F6N10O4 and a molecular weight of 1206.11 g/mol. Its IUPAC name is 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate.

Molecular Properties

Compound Name1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate
PubChem CID158173510
Molecular FormulaC47H48AlCl7F6N10O4
Molecular Weight1206.11 g/mol
Exact Mass1202.14
IUPAC Name1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate
SMILESCC(=O)[O-].CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2c(C(=O)C(F)(F)F)cnn12.CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2ccnn12.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.Cl[Al](Cl)Cl
InChIInChI=1S/C19H17Cl2F3N4O.C17H18Cl2N4.C9H10F3N2O.C2H4O2.Al.3ClH/c1-9(2)10(3)26-18-14(11-6-4-5-7-13(11)20)16(21)27-17-12(8-25-28(17)18)15(29)19(22,23)24;1-10(2)11(3)21-17-15(12-6-4-5-7-13(12)18)16(19)22-14-8-9-20-23(14)17;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;1-2(3)4;;;;/h4-10,26H,1-3H3;4-11,21H,1-3H3;3-6H,1-2H3;1H3,(H,3,4);;3*1H/q;;+1;;+3;;;/p-4
InChIKeyDBADHZFRYYUKSV-UHFFFAOYSA-J
XLogP12.75
TPSA165.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.11
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate?
The IUPAC name of 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate (CID 158173510) is 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate.
What is the SMILES notation for 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate?
The canonical SMILES for 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate is CC(=O)[O-].CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2c(C(=O)C(F)(F)F)cnn12.CC(C)C(C)Nc1c(-c2ccccc2Cl)c(Cl)nc2ccnn12.CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.Cl[Al](Cl)Cl.
What is the InChIKey of 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate?
The InChIKey is DBADHZFRYYUKSV-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H17Cl2F3N4O.C17H18Cl2N4.C9H10F3N2O.C2H4O2.Al.3ClH/c1-9(2)10(3)26-18-14(11-6-4-5-7-13(11)20)16(21)27-17-12(8-25-28(17)18)15(29)19(22,23)24;1-10(2)11(3)21-17-15(12-6-4-5-7-13(12)18)16(19)22-14-8-9-20-23(14)17;1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;1-2(3)4;;;;/h4-10,26H,1-3H3;4-11,21H,1-3H3;3-6H,1-2H3;1H3,(H,3,4);;3*1H/q;;+1;;+3;;;/p-4.
What are the key properties of 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate?
1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate has a molecular weight of 1206.11 g/mol, XLogP of 12.75, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate is sourced from PubChem (CID 158173510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).