(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one

C117H89Cl3F4N18O19 — CID 159508767

About (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one (PubChem CID 159508767) has the molecular formula C117H89Cl3F4N18O19 and a molecular weight of 2233.46 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 159508767
• Molecular Formula: C117H89Cl3F4N18O19
• Molecular Weight: 2233.46 g/mol
• Exact Mass: 2230.56
• IUPAC Name: (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
• SMILES: Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1[N+](=O)[O-].Cc1ccc(-c2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])c(C)c3)[nH]n2)cc1C
• InChI: InChI=1S/C21H19N3O3.C20H16FN3O4.C19H13Cl2N3O3.C19H14ClN3O3.C19H13F2N3O3.C19H14FN3O3/c1-13-4-5-16(10-14(13)2)19-12-18(22-23-19)7-9-21(25)17-6-8-20(24(26)27)15(3)11-17;1-12-8-14(3-6-19(12)24(27)28)20(26)7-4-15-10-18(23-22-15)16-5-2-13(11-25)9-17(16)21;1-11-8-13(3-6-18(11)24(26)27)19(25)7-4-14-10-17(23-22-14)12-2-5-15(20)16(21)9-12;1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13;1-11-8-13(3-6-18(11)24(26)27)19(25)7-4-14-10-17(23-22-14)12-2-5-15(20)16(21)9-12;1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13/h4-12H,1-3H3,(H,22,23);2-10,25H,11H2,1H3,(H,22,23);2-10H,1H3,(H,22,23);2-11H,1H3,(H,21,22);2-10H,1H3,(H,22,23);2-11H,1H3,(H,21,22)/b9-7+;2*7-4+;9-7+;7-4+;9-7+
• InChIKey: MAIJMWVXILPNOA-QJTAVECQSA-N
• XLogP: 27.76
• TPSA: 553.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.46
LogP ≤ 5	27.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one (CID 159508767) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)ccc1[N+](=O)[O-].Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1[N+](=O)[O-].Cc1ccc(-c2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])c(C)c3)[nH]n2)cc1C.

What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?

The InChIKey is MAIJMWVXILPNOA-QJTAVECQSA-N. The full InChI is InChI=1S/C21H19N3O3.C20H16FN3O4.C19H13Cl2N3O3.C19H14ClN3O3.C19H13F2N3O3.C19H14FN3O3/c1-13-4-5-16(10-14(13)2)19-12-18(22-23-19)7-9-21(25)17-6-8-20(24(26)27)15(3)11-17;1-12-8-14(3-6-19(12)24(27)28)20(26)7-4-15-10-18(23-22-15)16-5-2-13(11-25)9-17(16)21;1-11-8-13(3-6-18(11)24(26)27)19(25)7-4-14-10-17(23-22-14)12-2-5-15(20)16(21)9-12;1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13;1-11-8-13(3-6-18(11)24(26)27)19(25)7-4-14-10-17(23-22-14)12-2-5-15(20)16(21)9-12;1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13/h4-12H,1-3H3,(H,22,23);2-10,25H,11H2,1H3,(H,22,23);2-10H,1H3,(H,22,23);2-11H,1H3,(H,21,22);2-10H,1H3,(H,22,23);2-11H,1H3,(H,21,22)/b9-7+;2*7-4+;9-7+;7-4+;9-7+.

What are the key properties of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one has a molecular weight of 2233.46 g/mol, XLogP of 27.76, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 159508767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).