methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate

C20H16F3N3O4 — CID 56543548

IUPACmethyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)c1O
InChIInChI=1S/C20H16F3N3O4/c1-11-15(10-24-26(11)13-6-3-5-12(9-13)20(21,22)23)18(28)25-16-8-4-7-14(17(16)27)19(29)30-2/h3-10,27H,1-2H3,(H,25,28)
InChIKeyRSOKLRCNQBTGAM-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate (PubChem CID 56543548) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
PubChem CID56543548
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Namemethyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)c1O
InChIInChI=1S/C20H16F3N3O4/c1-11-15(10-24-26(11)13-6-3-5-12(9-13)20(21,22)23)18(28)25-16-8-4-7-14(17(16)27)19(29)30-2/h3-10,27H,1-2H3,(H,25,28)
InChIKeyRSOKLRCNQBTGAM-UHFFFAOYSA-N
XLogP3.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18206842
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-(3,4-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18208842
5-methyl-N-(2-piperidin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55977893
methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
CID 55722962
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55674807
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
5-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55700571
5-methyl-N-(2-piperidin-1-ylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 60549435

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate (CID 56543548) is methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is RSOKLRCNQBTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11-15(10-24-26(11)13-6-3-5-12(9-13)20(21,22)23)18(28)25-16-8-4-7-14(17(16)27)19(29)30-2/h3-10,27H,1-2H3,(H,25,28).
What are the key properties of methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 419.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 56543548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).