methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate

C24H25BrF3N3O3 — CID 86606351

IUPACmethyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C24H25BrF3N3O3/c1-15(2)22-17(14-31(30-22)20-10-9-18(13-29-20)24(26,27)28)7-5-11-34-23-16(12-21(32)33-3)6-4-8-19(23)25/h4,6,8-10,13-15H,5,7,11-12H2,1-3H3
InChIKeyNSRVDISTCDALJD-UHFFFAOYSA-N
MW540.38 g/mol
LogP5.90
Rot. Bonds9

About methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate

methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate (PubChem CID 86606351) has the molecular formula C24H25BrF3N3O3 and a molecular weight of 540.38 g/mol. Its IUPAC name is methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate
PubChem CID86606351
Molecular FormulaC24H25BrF3N3O3
Molecular Weight540.38 g/mol
Exact Mass539.10
IUPAC Namemethyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C24H25BrF3N3O3/c1-15(2)22-17(14-31(30-22)20-10-9-18(13-29-20)24(26,27)28)7-5-11-34-23-16(12-21(32)33-3)6-4-8-19(23)25/h4,6,8-10,13-15H,5,7,11-12H2,1-3H3
InChIKeyNSRVDISTCDALJD-UHFFFAOYSA-N
XLogP5.90
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate (CID 86606351) is methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate is COC(=O)Cc1cccc(Br)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C.
What is the InChIKey of methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate?
The InChIKey is NSRVDISTCDALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF3N3O3/c1-15(2)22-17(14-31(30-22)20-10-9-18(13-29-20)24(26,27)28)7-5-11-34-23-16(12-21(32)33-3)6-4-8-19(23)25/h4,6,8-10,13-15H,5,7,11-12H2,1-3H3.
What are the key properties of methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate?
methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate has a molecular weight of 540.38 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl]acetate is sourced from PubChem (CID 86606351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).