(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate

C15H13Cl2F3N2O3 — CID 2801299

IUPAC(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate
SMILESCn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O3/c1-14(2,13(23)24-10-5-4-8(16)6-9(10)17)25-12-7-11(15(18,19)20)22(3)21-12/h4-7H,1-3H3
InChIKeyZXKRPQANSUDSDZ-UHFFFAOYSA-N
MW397.18 g/mol
LogP4.51
Rot. Bonds4

About (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate

(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate (PubChem CID 2801299) has the molecular formula C15H13Cl2F3N2O3 and a molecular weight of 397.18 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate
PubChem CID2801299
Molecular FormulaC15H13Cl2F3N2O3
Molecular Weight397.18 g/mol
Exact Mass396.03
IUPAC Name(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate
SMILESCn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O3/c1-14(2,13(23)24-10-5-4-8(16)6-9(10)17)25-12-7-11(15(18,19)20)22(3)21-12/h4-7H,1-3H3
InChIKeyZXKRPQANSUDSDZ-UHFFFAOYSA-N
XLogP4.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate?
The IUPAC name of (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate (CID 2801299) is (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate?
The canonical SMILES for (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate is Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate?
The InChIKey is ZXKRPQANSUDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O3/c1-14(2,13(23)24-10-5-4-8(16)6-9(10)17)25-12-7-11(15(18,19)20)22(3)21-12/h4-7H,1-3H3.
What are the key properties of (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate?
(2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate has a molecular weight of 397.18 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate is sourced from PubChem (CID 2801299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).