5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile

C37H47ClF6N6O3 — CID 153387701

About 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile

5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile (PubChem CID 153387701) has the molecular formula C37H47ClF6N6O3 and a molecular weight of 773.26 g/mol. Its IUPAC name is 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile
• PubChem CID: 153387701
• Molecular Formula: C37H47ClF6N6O3
• Molecular Weight: 773.26 g/mol
• Exact Mass: 772.33
• IUPAC Name: 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile
• SMILES: C=CCCCOCN(C)C1(C#N)CC1.C=Cc1cc(-c2cnn(-c3c(C(F)(F)F)c(C(F)(F)C(C)(C)F)nn3C)c2)ccc1Cl.CCC1CC1.O=CO
• InChI: InChI=1S/C20H17ClF6N4.C11H18N2O.C5H10.CH2O2/c1-5-11-8-12(6-7-14(11)21)13-9-28-31(10-13)17-15(20(25,26)27)16(29-30(17)4)19(23,24)18(2,3)22;1-3-4-5-8-14-10-13(2)11(9-12)6-7-11;1-2-5-3-4-5;2-1-3/h5-10H,1H2,2-4H3;3H,1,4-8,10H2,2H3;5H,2-4H2,1H3;1H,(H,2,3)
• InChIKey: YZVMJUSNHWNYDJ-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.26
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile?

The IUPAC name of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile (CID 153387701) is 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile.

What is the SMILES notation for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile?

The canonical SMILES for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile is C=CCCCOCN(C)C1(C#N)CC1.C=Cc1cc(-c2cnn(-c3c(C(F)(F)F)c(C(F)(F)C(C)(C)F)nn3C)c2)ccc1Cl.CCC1CC1.O=CO.

What is the InChIKey of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile?

The InChIKey is YZVMJUSNHWNYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N4.C11H18N2O.C5H10.CH2O2/c1-5-11-8-12(6-7-14(11)21)13-9-28-31(10-13)17-15(20(25,26)27)16(29-30(17)4)19(23,24)18(2,3)22;1-3-4-5-8-14-10-13(2)11(9-12)6-7-11;1-2-5-3-4-5;2-1-3/h5-10H,1H2,2-4H3;3H,1,4-8,10H2,2H3;5H,2-4H2,1H3;1H,(H,2,3).

What are the key properties of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile?

5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile has a molecular weight of 773.26 g/mol, XLogP of 9.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylpropyl)pyrazole;ethylcyclopropane;formic acid;1-[methyl(pent-4-enoxymethyl)amino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 153387701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).