4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

C71H84Cl7F6N11O5 — CID 158321834

IUPAC4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
SMILESC.C.C.CC(C)/N=C(\Cl)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF3N5O.C12H14ClN3.C11H13ClO.C10H11Cl2N.C8H9F3N2O2.C7H4Cl2O.3CH4/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2;8-6-3-1-5(2-4-6)7(9)10;;;/h5-12H,1-4H3,(H,27,30);3-8H,14H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-4H,1-2H3,(H,14,15);1-4H;3*1H4/b;;;13-10-;;;;;
InChIKeyGOYFIZQBDPZPTE-JCHCHFQHSA-N
MW1533.68 g/mol
LogP22.39
Rot. Bonds15

About 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (PubChem CID 158321834) has the molecular formula C71H84Cl7F6N11O5 and a molecular weight of 1533.68 g/mol. Its IUPAC name is 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
PubChem CID158321834
Molecular FormulaC71H84Cl7F6N11O5
Molecular Weight1533.68 g/mol
Exact Mass1529.44
IUPAC Name4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
SMILESC.C.C.CC(C)/N=C(\Cl)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF3N5O.C12H14ClN3.C11H13ClO.C10H11Cl2N.C8H9F3N2O2.C7H4Cl2O.3CH4/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2;8-6-3-1-5(2-4-6)7(9)10;;;/h5-12H,1-4H3,(H,27,30);3-8H,14H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-4H,1-2H3,(H,14,15);1-4H;3*1H4/b;;;13-10-;;;;;
InChIKeyGOYFIZQBDPZPTE-JCHCHFQHSA-N
XLogP22.39
TPSA210.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms100
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.68
LogP ≤ 522.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?
The IUPAC name of 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (CID 158321834) is 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.
What is the SMILES notation for 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?
The canonical SMILES for 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is C.C.C.CC(C)/N=C(\Cl)c1ccc(Cl)cc1.CC(C)CC(=O)c1ccc(Cl)cc1.CC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O.O=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?
The InChIKey is GOYFIZQBDPZPTE-JCHCHFQHSA-N. The full InChI is InChI=1S/C20H21ClF3N5O.C12H14ClN3.C11H13ClO.C10H11Cl2N.C8H9F3N2O2.C7H4Cl2O.3CH4/c1-11(2)18-16(9-25-29(18)15-7-5-14(21)6-8-15)27-19(30)12(3)28-10-17(20(22,23)24)26-13(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-8(2)7-11(13)9-3-5-10(12)6-4-9;1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2;8-6-3-1-5(2-4-6)7(9)10;;;/h5-12H,1-4H3,(H,27,30);3-8H,14H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-4H,1-2H3,(H,14,15);1-4H;3*1H4/b;;;13-10-;;;;;.
What are the key properties of 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?
4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid has a molecular weight of 1533.68 g/mol, XLogP of 22.39, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is sourced from PubChem (CID 158321834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).