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

C19H14Cl2F3N3O2 — CID 58381616

IUPACmethyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)cc1C
InChIInChI=1S/C19H14Cl2F3N3O2/c1-9-5-13(3-4-14(9)18(28)29-2)27-17(25)15(16(26-27)19(22,23)24)10-6-11(20)8-12(21)7-10/h3-8H,25H2,1-2H3
InChIKeyVOYFLDRXCKCHII-UHFFFAOYSA-N
MW444.24 g/mol
LogP5.54
Rot. Bonds3

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

methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate (PubChem CID 58381616) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
PubChem CID58381616
Molecular FormulaC19H14Cl2F3N3O2
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Namemethyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)cc1C
InChIInChI=1S/C19H14Cl2F3N3O2/c1-9-5-13(3-4-14(9)18(28)29-2)27-17(25)15(16(26-27)19(22,23)24)10-6-11(20)8-12(21)7-10/h3-8H,25H2,1-2H3
InChIKeyVOYFLDRXCKCHII-UHFFFAOYSA-N
XLogP5.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 4-[3-amino-5-(2,6-dichlorophenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-2-yl]benzoate
CID 168279808
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(3-methoxycarbonylphenyl)pyrazole
CID 9868606
Ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58011134
4-[5-Amino-4-(3,5-dichlorophenyl)-3-trifluoromethylpyrazol-1-yl]-2-methylbenzoic acid
CID 58381595
4-[5-Amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid
CID 58381600
Ethyl 4-[4-(3,5-dichlorophenyl)-3-trifluoromethylpyrazol-1-yl]-2-trifluoromethylbenzoate
CID 58381603
Ethyl 4-[5-amino-4-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate
CID 58381609
ethyl 4-[5-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoate
CID 58851394
Methyl 5-chloro-2-[[2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286342
4-[5-[(4-Chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid
CID 69481795
2-Chloro-4-[[[2-(3-chlorophenyl)-5-(trifluoromethyl)-2H-pyrazol-3-yl]-methyl-carbamoyl]amino]-benzoic acid methyl ester
CID 70815699
Methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
CID 91545192

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate (CID 58381616) is methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate is COC(=O)c1ccc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)cc1C.
What is the InChIKey of methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
The InChIKey is VOYFLDRXCKCHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-9-5-13(3-4-14(9)18(28)29-2)27-17(25)15(16(26-27)19(22,23)24)10-6-11(20)8-12(21)7-10/h3-8H,25H2,1-2H3.
What are the key properties of methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate?
methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate has a molecular weight of 444.24 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 58381616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).