3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

C111H123N11O8 — CID 159415342

IUPAC3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1.CN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(N(C)C)cc3)C2)cc1.COC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC.COc1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(OC)cc3)C2)cc1.[C-]#[N+]/C(=C/c1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H36N2.C27H30N4.C25H24N2O2.C14H16N2O2.C14H17NO4/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6;1-29(2)24-16-11-21(12-17-24)10-15-23-20-27(22-13-18-25(19-14-22)30(3)4)31(28-23)26-8-6-5-7-9-26;1-28-23-14-9-19(10-15-23)8-13-21-18-25(20-11-16-24(29-2)17-12-20)27(26-21)22-6-4-3-5-7-22;1-5-18-14(17)13(15-2)10-11-6-8-12(9-7-11)16(3)4;1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h7-21,29H,22H2,1-6H3;5-19,27H,20H2,1-4H3;3-17,25H,18H2,1-2H3;6-10H,5H2,1,3-4H3;5-9H,1-4H3/b21-14+;15-10+;13-8+;13-10+;
InChIKeyLPCBPGCISSHITI-CYQIRLHSSA-N
MW1739.27 g/mol
LogP23.92
Rot. Bonds24

About 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 159415342) has the molecular formula C111H123N11O8 and a molecular weight of 1739.27 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID159415342
Molecular FormulaC111H123N11O8
Molecular Weight1739.27 g/mol
Exact Mass1737.96
IUPAC Name3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1.CN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(N(C)C)cc3)C2)cc1.COC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC.COc1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(OC)cc3)C2)cc1.[C-]#[N+]/C(=C/c1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H36N2.C27H30N4.C25H24N2O2.C14H16N2O2.C14H17NO4/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6;1-29(2)24-16-11-21(12-17-24)10-15-23-20-27(22-13-18-25(19-14-22)30(3)4)31(28-23)26-8-6-5-7-9-26;1-28-23-14-9-19(10-15-23)8-13-21-18-25(20-11-16-24(29-2)17-12-20)27(26-21)22-6-4-3-5-7-22;1-5-18-14(17)13(15-2)10-11-6-8-12(9-7-11)16(3)4;1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h7-21,29H,22H2,1-6H3;5-19,27H,20H2,1-4H3;3-17,25H,18H2,1-2H3;6-10H,5H2,1,3-4H3;5-9H,1-4H3/b21-14+;15-10+;13-8+;13-10+;
InChIKeyLPCBPGCISSHITI-CYQIRLHSSA-N
XLogP23.92
TPSA161.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.27
LogP ≤ 523.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 159415342) is 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is CC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1.CN(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(N(C)C)cc3)C2)cc1.COC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC.COc1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(OC)cc3)C2)cc1.[C-]#[N+]/C(=C/c1ccc(N(C)C)cc1)C(=O)OCC.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is LPCBPGCISSHITI-CYQIRLHSSA-N. The full InChI is InChI=1S/C31H36N2.C27H30N4.C25H24N2O2.C14H16N2O2.C14H17NO4/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6;1-29(2)24-16-11-21(12-17-24)10-15-23-20-27(22-13-18-25(19-14-22)30(3)4)31(28-23)26-8-6-5-7-9-26;1-28-23-14-9-19(10-15-23)8-13-21-18-25(20-11-16-24(29-2)17-12-20)27(26-21)22-6-4-3-5-7-22;1-5-18-14(17)13(15-2)10-11-6-8-12(9-7-11)16(3)4;1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h7-21,29H,22H2,1-6H3;5-19,27H,20H2,1-4H3;3-17,25H,18H2,1-2H3;6-10H,5H2,1,3-4H3;5-9H,1-4H3/b21-14+;15-10+;13-8+;13-10+;.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 1739.27 g/mol, XLogP of 23.92, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole;4-[(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]ethenyl]-N,N-dimethylaniline;dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate;ethyl (E)-3-[4-(dimethylamino)phenyl]-2-isocyanoprop-2-enoate;3-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 159415342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).