3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate

C38H39Cl3N8O8 — CID 159731415

IUPAC3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)nc2ccnn12.CCOC(=O)C(C(=O)OCC)c1cc(Nc2cccc(Cl)c2)nc2ccnn12.Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O4.C13H14ClN3O4.C6H6ClN/c1-3-27-18(25)17(19(26)28-4-2)14-11-15(23-16-8-9-21-24(14)16)22-13-7-5-6-12(20)10-13;1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10;7-5-2-1-3-6(8)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,23);5-7,11H,3-4H2,1-2H3;1-4H,8H2
InChIKeyNBGXVXQJOHWHAH-UHFFFAOYSA-N
MW842.14 g/mol
LogP6.85
Rot. Bonds12

About 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate

3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate (PubChem CID 159731415) has the molecular formula C38H39Cl3N8O8 and a molecular weight of 842.14 g/mol. Its IUPAC name is 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate.

Molecular Properties

Compound Name3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
PubChem CID159731415
Molecular FormulaC38H39Cl3N8O8
Molecular Weight842.14 g/mol
Exact Mass840.20
IUPAC Name3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)nc2ccnn12.CCOC(=O)C(C(=O)OCC)c1cc(Nc2cccc(Cl)c2)nc2ccnn12.Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O4.C13H14ClN3O4.C6H6ClN/c1-3-27-18(25)17(19(26)28-4-2)14-11-15(23-16-8-9-21-24(14)16)22-13-7-5-6-12(20)10-13;1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10;7-5-2-1-3-6(8)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,23);5-7,11H,3-4H2,1-2H3;1-4H,8H2
InChIKeyNBGXVXQJOHWHAH-UHFFFAOYSA-N
XLogP6.85
TPSA203.63 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.14
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate with MolForge

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Related Compounds

ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate
CID 70832774
5-chloro-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11460143
tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 58314302
6-chloro-N-(3-chlorophenyl)-2-propylpyrimidin-4-amine
CID 80938749
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
butanoic acid;3-chloroaniline
CID 174579608
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine
CID 159108788
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate?
The IUPAC name of 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate (CID 159731415) is 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate.
What is the SMILES notation for 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate?
The canonical SMILES for 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(Cl)nc2ccnn12.CCOC(=O)C(C(=O)OCC)c1cc(Nc2cccc(Cl)c2)nc2ccnn12.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate?
The InChIKey is NBGXVXQJOHWHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4.C13H14ClN3O4.C6H6ClN/c1-3-27-18(25)17(19(26)28-4-2)14-11-15(23-16-8-9-21-24(14)16)22-13-7-5-6-12(20)10-13;1-3-20-12(18)11(13(19)21-4-2)8-7-9(14)16-10-5-6-15-17(8)10;7-5-2-1-3-6(8)4-5/h5-11,17H,3-4H2,1-2H3,(H,22,23);5-7,11H,3-4H2,1-2H3;1-4H,8H2.
What are the key properties of 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate?
3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate has a molecular weight of 842.14 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate is sourced from PubChem (CID 159731415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).