3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid

C21H14F3N5O4 — CID 162674288

IUPAC3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4cccc(C(=O)O)c4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H14F3N5O4/c1-11-26-19(33-28-11)16-10-25-29(17(16)21(22,23)24)15-7-5-14(6-8-15)27-18(30)12-3-2-4-13(9-12)20(31)32/h2-10H,1H3,(H,27,30)(H,31,32)
InChIKeyPHUIPZYKYDUPII-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.20
Rot. Bonds5

About 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid

3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 162674288) has the molecular formula C21H14F3N5O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
PubChem CID162674288
Molecular FormulaC21H14F3N5O4
Molecular Weight457.37 g/mol
Exact Mass457.10
IUPAC Name3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4cccc(C(=O)O)c4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H14F3N5O4/c1-11-26-19(33-28-11)16-10-25-29(17(16)21(22,23)24)15-7-5-14(6-8-15)27-18(30)12-3-2-4-13(9-12)20(31)32/h2-10H,1H3,(H,27,30)(H,31,32)
InChIKeyPHUIPZYKYDUPII-UHFFFAOYSA-N
XLogP4.20
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (CID 162674288) is 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4cccc(C(=O)O)c4)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is PHUIPZYKYDUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4/c1-11-26-19(33-28-11)16-10-25-29(17(16)21(22,23)24)15-7-5-14(6-8-15)27-18(30)12-3-2-4-13(9-12)20(31)32/h2-10H,1H3,(H,27,30)(H,31,32).
What are the key properties of 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 457.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 162674288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).