3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid

C20H16F3N3O3 — CID 91801171

IUPAC3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3C)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMLGFDWKUOYDRDY-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.66
Rot. Bonds4

About 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid

3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid (PubChem CID 91801171) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid
PubChem CID91801171
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3C)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMLGFDWKUOYDRDY-UHFFFAOYSA-N
XLogP4.66
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid (CID 91801171) is 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid is Cc1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3C)n[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is MLGFDWKUOYDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid?
3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 403.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 91801171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).