4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159876984) has the molecular formula C50H66BCl2N13O8 and a molecular weight of 1058.88 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name	4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID	159876984
Molecular Formula	C50H66BCl2N13O8
Molecular Weight	1058.88 g/mol
Exact Mass	1057.46
IUPAC Name	4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILES	CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.CCOC(C)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2[nH]ccc12
InChI	InChI=1S/C19H25N5O3.C13H23BN2O3.C12H14ClN3O2.C6H4ClN3/c1-6-26-13(2)24-10-14(9-22-24)16-15-7-8-23(17(15)21-11-20-16)12-27-18(25)19(3,4)5;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5/h7-11,13H,6,12H2,1-5H3;8-10H,7H2,1-6H3;4-6H,7H2,1-3H3;1-3H,(H,8,9,10)
InChIKey	NTALJSIQKMHJDM-UHFFFAOYSA-N
XLogP	9.38
TPSA	228.15 Å²
H-Bond Donors	1
H-Bond Acceptors	20
Rotatable Bonds	12
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.88
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159876984) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.CCOC(C)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2[nH]ccc12.

What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is NTALJSIQKMHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C13H23BN2O3.C12H14ClN3O2.C6H4ClN3/c1-6-26-13(2)24-10-14(9-22-24)16-15-7-8-23(17(15)21-11-20-16)12-27-18(25)19(3,4)5;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5/h7-11,13H,6,12H2,1-5H3;8-10H,7H2,1-6H3;4-6H,7H2,1-3H3;1-3H,(H,8,9,10).

What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

Where does this data come from?

All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159876984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).