3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate

C24H21Cl2F3N2O4 — CID 69403241

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H21Cl2F3N2O4/c1-23(2,3)22(33)35-13-34-21(32)9-8-19-17-7-5-15(24(27,28)29)10-20(17)31(30-19)12-14-4-6-16(25)11-18(14)26/h4-11H,12-13H2,1-3H3
InChIKeyYTBSKYMJELPGMJ-UHFFFAOYSA-N
MW529.34 g/mol
LogP6.51
Rot. Bonds6

About 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate

3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 69403241) has the molecular formula C24H21Cl2F3N2O4 and a molecular weight of 529.34 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
PubChem CID69403241
Molecular FormulaC24H21Cl2F3N2O4
Molecular Weight529.34 g/mol
Exact Mass528.08
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H21Cl2F3N2O4/c1-23(2,3)22(33)35-13-34-21(32)9-8-19-17-7-5-15(24(27,28)29)10-20(17)31(30-19)12-14-4-6-16(25)11-18(14)26/h4-11H,12-13H2,1-3H3
InChIKeyYTBSKYMJELPGMJ-UHFFFAOYSA-N
XLogP6.51
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 66887451
(E)-4-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]but-3-en-1-ol
CID 69401696
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 161435268
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 69404529
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate (CID 69403241) is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is YTBSKYMJELPGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O4/c1-23(2,3)22(33)35-13-34-21(32)9-8-19-17-7-5-15(24(27,28)29)10-20(17)31(30-19)12-14-4-6-16(25)11-18(14)26/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 529.34 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 69403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).