5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid

C22H20Cl2F3N3O4 — CID 123719022

IUPAC5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid
SMILESCC=C(C=CCC1(NC(=O)c2c(C(F)(F)F)nn(C)c2Oc2ccc(Cl)c(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C22H20Cl2F3N3O4/c1-3-12(20(32)33)5-4-8-21(9-10-21)28-18(31)16-17(22(25,26)27)29-30(2)19(16)34-13-6-7-14(23)15(24)11-13/h3-7,11H,8-10H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyUJHBGQYKVVGSKO-UHFFFAOYSA-N
MW518.32 g/mol
LogP5.78
Rot. Bonds8

About 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid

5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid (PubChem CID 123719022) has the molecular formula C22H20Cl2F3N3O4 and a molecular weight of 518.32 g/mol. Its IUPAC name is 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid.

Molecular Properties

Compound Name5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid
PubChem CID123719022
Molecular FormulaC22H20Cl2F3N3O4
Molecular Weight518.32 g/mol
Exact Mass517.08
IUPAC Name5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid
SMILESCC=C(C=CCC1(NC(=O)c2c(C(F)(F)F)nn(C)c2Oc2ccc(Cl)c(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C22H20Cl2F3N3O4/c1-3-12(20(32)33)5-4-8-21(9-10-21)28-18(31)16-17(22(25,26)27)29-30(2)19(16)34-13-6-7-14(23)15(24)11-13/h3-7,11H,8-10H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyUJHBGQYKVVGSKO-UHFFFAOYSA-N
XLogP5.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid?
The IUPAC name of 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid (CID 123719022) is 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid.
What is the SMILES notation for 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid?
The canonical SMILES for 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid is CC=C(C=CCC1(NC(=O)c2c(C(F)(F)F)nn(C)c2Oc2ccc(Cl)c(Cl)c2)CC1)C(=O)O.
What is the InChIKey of 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid?
The InChIKey is UJHBGQYKVVGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N3O4/c1-3-12(20(32)33)5-4-8-21(9-10-21)28-18(31)16-17(22(25,26)27)29-30(2)19(16)34-13-6-7-14(23)15(24)11-13/h3-7,11H,8-10H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid?
5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid has a molecular weight of 518.32 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid is sourced from PubChem (CID 123719022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).