(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

C52H50Cl4F8N8O7 — CID 159240666

IUPAC(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCCN(C(C)C)C(C)C.COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.COC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.NNc1cccc(Cl)c1
InChIInChI=1S/C21H11Cl2F4N3O3.C17H13ClF4N2O4.C8H19N.C6H7ClN2/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11;1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19;1-6-9(7(2)3)8(4)5;7-5-2-1-3-6(4-5)9-8/h2-9H,1H3;4-7H,1-3H3;7-8H,6H2,1-5H3;1-4,9H,8H2/b;8-7-;;
InChIKeyKUAYGKHQKSQRJR-IWEBNSODSA-N
MW1192.82 g/mol
LogP14.15
Rot. Bonds13

About (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (PubChem CID 159240666) has the molecular formula C52H50Cl4F8N8O7 and a molecular weight of 1192.82 g/mol. Its IUPAC name is (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
PubChem CID159240666
Molecular FormulaC52H50Cl4F8N8O7
Molecular Weight1192.82 g/mol
Exact Mass1190.24
IUPAC Name(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCCN(C(C)C)C(C)C.COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.COC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.NNc1cccc(Cl)c1
InChIInChI=1S/C21H11Cl2F4N3O3.C17H13ClF4N2O4.C8H19N.C6H7ClN2/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11;1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19;1-6-9(7(2)3)8(4)5;7-5-2-1-3-6(4-5)9-8/h2-9H,1H3;4-7H,1-3H3;7-8H,6H2,1-5H3;1-4,9H,8H2/b;8-7-;;
InChIKeyKUAYGKHQKSQRJR-IWEBNSODSA-N
XLogP14.15
TPSA184.08 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.82
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (CID 159240666) is (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is CCN(C(C)C)C(C)C.COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.COC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.NNc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is KUAYGKHQKSQRJR-IWEBNSODSA-N. The full InChI is InChI=1S/C21H11Cl2F4N3O3.C17H13ClF4N2O4.C8H19N.C6H7ClN2/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11;1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19;1-6-9(7(2)3)8(4)5;7-5-2-1-3-6(4-5)9-8/h2-9H,1H3;4-7H,1-3H3;7-8H,6H2,1-5H3;1-4,9H,8H2/b;8-7-;;.
What are the key properties of (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
(3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 1192.82 g/mol, XLogP of 14.15, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)hydrazine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 159240666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).