4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone

C85H82Cl9N27O10S — CID 159049131

IUPAC4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone
SMILESC1NCC12COC2.CC(=O)c1ccn(-c2nc(Cl)cc(Cl)n2)n1.CC(=O)c1ccn(-c2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)n1.CC(=O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CC(=O)c1ccn[nH]1.CC(O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN6O2.C20H19ClN6O2.C15H11Cl2N5O.C9H6Cl2N4O.C6H6ClN.C5H4Cl2N2O2S.C5H6N2O.C5H9NO/c2*1-13(28)16-6-7-27(25-16)19-23-17(22-15-4-2-14(21)3-5-15)8-18(24-19)26-9-20(10-26)11-29-12-20;1-9(23)12-6-7-22(21-12)15-19-13(17)8-14(20-15)18-11-4-2-10(16)3-5-11;1-5(16)6-2-3-15(14-6)9-12-7(10)4-8(11)13-9;7-5-1-3-6(8)4-2-5;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(8)5-2-3-6-7-5;1-5(2-6-1)3-7-4-5/h2-8,13,28H,9-12H2,1H3,(H,22,23,24);2-8H,9-12H2,1H3,(H,22,23,24);2-8H,1H3,(H,18,19,20);2-4H,1H3;1-4H,8H2;2H,1H3;2-3H,1H3,(H,6,7);6H,1-4H2
InChIKeyJXAQGHYPQOOAEK-UHFFFAOYSA-N
MW1992.91 g/mol
LogP15.46
Rot. Bonds18

About 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone

4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone (PubChem CID 159049131) has the molecular formula C85H82Cl9N27O10S and a molecular weight of 1992.91 g/mol. Its IUPAC name is 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone
PubChem CID159049131
Molecular FormulaC85H82Cl9N27O10S
Molecular Weight1992.91 g/mol
Exact Mass1987.37
IUPAC Name4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone
SMILESC1NCC12COC2.CC(=O)c1ccn(-c2nc(Cl)cc(Cl)n2)n1.CC(=O)c1ccn(-c2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)n1.CC(=O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CC(=O)c1ccn[nH]1.CC(O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN6O2.C20H19ClN6O2.C15H11Cl2N5O.C9H6Cl2N4O.C6H6ClN.C5H4Cl2N2O2S.C5H6N2O.C5H9NO/c2*1-13(28)16-6-7-27(25-16)19-23-17(22-15-4-2-14(21)3-5-15)8-18(24-19)26-9-20(10-26)11-29-12-20;1-9(23)12-6-7-22(21-12)15-19-13(17)8-14(20-15)18-11-4-2-10(16)3-5-11;1-5(16)6-2-3-15(14-6)9-12-7(10)4-8(11)13-9;7-5-1-3-6(8)4-2-5;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(8)5-2-3-6-7-5;1-5(2-6-1)3-7-4-5/h2-8,13,28H,9-12H2,1H3,(H,22,23,24);2-8H,9-12H2,1H3,(H,22,23,24);2-8H,1H3,(H,18,19,20);2-4H,1H3;1-4H,8H2;2H,1H3;2-3H,1H3,(H,6,7);6H,1-4H2
InChIKeyJXAQGHYPQOOAEK-UHFFFAOYSA-N
XLogP15.46
TPSA459.82 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.91
LogP ≤ 515.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone with MolForge

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Related Compounds

1-[1-[4-Chloro-6-(4-fluoroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;4-fluoroaniline;1-[1-[4-(4-fluoroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-fluoroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane
CID 157966973
1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-chloro-N-(4-chlorophenyl)-6-methylpyrimidin-4-amine;1-(1H-pyrazol-5-yl)ethanone
CID 161401710

Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone (CID 159049131) is 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone is C1NCC12COC2.CC(=O)c1ccn(-c2nc(Cl)cc(Cl)n2)n1.CC(=O)c1ccn(-c2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)n1.CC(=O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CC(=O)c1ccn[nH]1.CC(O)c1ccn(-c2nc(Nc3ccc(Cl)cc3)cc(N3CC4(COC4)C3)n2)n1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone?
The InChIKey is JXAQGHYPQOOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2.C20H19ClN6O2.C15H11Cl2N5O.C9H6Cl2N4O.C6H6ClN.C5H4Cl2N2O2S.C5H6N2O.C5H9NO/c2*1-13(28)16-6-7-27(25-16)19-23-17(22-15-4-2-14(21)3-5-15)8-18(24-19)26-9-20(10-26)11-29-12-20;1-9(23)12-6-7-22(21-12)15-19-13(17)8-14(20-15)18-11-4-2-10(16)3-5-11;1-5(16)6-2-3-15(14-6)9-12-7(10)4-8(11)13-9;7-5-1-3-6(8)4-2-5;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(8)5-2-3-6-7-5;1-5(2-6-1)3-7-4-5/h2-8,13,28H,9-12H2,1H3,(H,22,23,24);2-8H,9-12H2,1H3,(H,22,23,24);2-8H,1H3,(H,18,19,20);2-4H,1H3;1-4H,8H2;2H,1H3;2-3H,1H3,(H,6,7);6H,1-4H2.
What are the key properties of 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone?
4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone has a molecular weight of 1992.91 g/mol, XLogP of 15.46, 18 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[1-[4-(4-chloroanilino)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]pyrazol-3-yl]ethanone;1-[1-[4-chloro-6-(4-chloroanilino)pyrimidin-2-yl]pyrazol-3-yl]ethanone;4,6-dichloro-2-methylsulfonylpyrimidine;1-[1-(4,6-dichloropyrimidin-2-yl)pyrazol-3-yl]ethanone;2-oxa-6-azaspiro[3.3]heptane;1-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 159049131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).