5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride

C59H61Cl3F3N17O9S — CID 159916819

IUPAC5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride
SMILESCC(C)n1ncc(F)c1-c1ncncc1CCl.CC(C)n1ncc(F)c1-c1ncncc1CO.CC(C)n1ncc(F)c1-c1ncncc1COc1cccc(O)c1C=O.CC(C)n1nccc1-c1ncncc1CO.O=Cc1c(O)ccc2ncoc12.O=S(Cl)Cl
InChIInChI=1S/C18H17FN4O3.C11H12ClFN4.C11H13FN4O.C11H14N4O.C8H5NO3.Cl2OS/c1-11(2)23-18(14(19)7-22-23)17-12(6-20-10-21-17)9-26-16-5-3-4-15(25)13(16)8-24;1-7(2)17-11(9(13)5-16-17)10-8(3-12)4-14-6-15-10;1-7(2)16-11(9(12)4-15-16)10-8(5-17)3-13-6-14-10;1-8(2)15-10(3-4-14-15)11-9(6-16)5-12-7-13-11;10-3-5-7(11)2-1-6-8(5)12-4-9-6;1-4(2)3/h3-8,10-11,25H,9H2,1-2H3;4-7H,3H2,1-2H3;3-4,6-7,17H,5H2,1-2H3;3-5,7-8,16H,6H2,1-2H3;1-4,11H;
InChIKeyNXWSUZMCLAHFBJ-UHFFFAOYSA-N
MW1347.67 g/mol
LogP11.31
Rot. Bonds16

About 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride

5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride (PubChem CID 159916819) has the molecular formula C59H61Cl3F3N17O9S and a molecular weight of 1347.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride.

Molecular Properties

Compound Name5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride
PubChem CID159916819
Molecular FormulaC59H61Cl3F3N17O9S
Molecular Weight1347.67 g/mol
Exact Mass1345.36
IUPAC Name5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride
SMILESCC(C)n1ncc(F)c1-c1ncncc1CCl.CC(C)n1ncc(F)c1-c1ncncc1CO.CC(C)n1ncc(F)c1-c1ncncc1COc1cccc(O)c1C=O.CC(C)n1nccc1-c1ncncc1CO.O=Cc1c(O)ccc2ncoc12.O=S(Cl)Cl
InChIInChI=1S/C18H17FN4O3.C11H12ClFN4.C11H13FN4O.C11H14N4O.C8H5NO3.Cl2OS/c1-11(2)23-18(14(19)7-22-23)17-12(6-20-10-21-17)9-26-16-5-3-4-15(25)13(16)8-24;1-7(2)17-11(9(13)5-16-17)10-8(3-12)4-14-6-15-10;1-7(2)16-11(9(12)4-15-16)10-8(5-17)3-13-6-14-10;1-8(2)15-10(3-4-14-15)11-9(6-16)5-12-7-13-11;10-3-5-7(11)2-1-6-8(5)12-4-9-6;1-4(2)3/h3-8,10-11,25H,9H2,1-2H3;4-7H,3H2,1-2H3;3-4,6-7,17H,5H2,1-2H3;3-5,7-8,16H,6H2,1-2H3;1-4,11H;
InChIKeyNXWSUZMCLAHFBJ-UHFFFAOYSA-N
XLogP11.31
TPSA341.79 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.67
LogP ≤ 511.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride?
The IUPAC name of 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride (CID 159916819) is 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride.
What is the SMILES notation for 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride?
The canonical SMILES for 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride is CC(C)n1ncc(F)c1-c1ncncc1CCl.CC(C)n1ncc(F)c1-c1ncncc1CO.CC(C)n1ncc(F)c1-c1ncncc1COc1cccc(O)c1C=O.CC(C)n1nccc1-c1ncncc1CO.O=Cc1c(O)ccc2ncoc12.O=S(Cl)Cl.
What is the InChIKey of 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride?
The InChIKey is NXWSUZMCLAHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3.C11H12ClFN4.C11H13FN4O.C11H14N4O.C8H5NO3.Cl2OS/c1-11(2)23-18(14(19)7-22-23)17-12(6-20-10-21-17)9-26-16-5-3-4-15(25)13(16)8-24;1-7(2)17-11(9(13)5-16-17)10-8(3-12)4-14-6-15-10;1-7(2)16-11(9(12)4-15-16)10-8(5-17)3-13-6-14-10;1-8(2)15-10(3-4-14-15)11-9(6-16)5-12-7-13-11;10-3-5-7(11)2-1-6-8(5)12-4-9-6;1-4(2)3/h3-8,10-11,25H,9H2,1-2H3;4-7H,3H2,1-2H3;3-4,6-7,17H,5H2,1-2H3;3-5,7-8,16H,6H2,1-2H3;1-4,11H;.
What are the key properties of 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride?
5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride has a molecular weight of 1347.67 g/mol, XLogP of 11.31, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidine;[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methanol;2-[[4-(4-fluoro-1-propan-2-ylpyrazol-5-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde;6-hydroxy-1,3-benzoxazole-7-carbaldehyde;[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methanol;thionyl dichloride is sourced from PubChem (CID 159916819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).