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

C19H11F6N3O3 — CID 2740833

IUPAC2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)14-9-15(19(23,24)25)28(27-14)11-7-5-10(6-8-11)26-16(29)12-3-1-2-4-13(12)17(30)31/h1-9H,(H,26,29)(H,30,31)
InChIKeyUESVCIMTYXYRTA-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.86
Rot. Bonds4

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

2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 2740833) has the molecular formula C19H11F6N3O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
PubChem CID2740833
Molecular FormulaC19H11F6N3O3
Molecular Weight443.30 g/mol
Exact Mass443.07
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)14-9-15(19(23,24)25)28(27-14)11-7-5-10(6-8-11)26-16(29)12-3-1-2-4-13(12)17(30)31/h1-9H,(H,26,29)(H,30,31)
InChIKeyUESVCIMTYXYRTA-UHFFFAOYSA-N
XLogP4.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid (CID 2740833) is 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is UESVCIMTYXYRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O3/c20-18(21,22)14-9-15(19(23,24)25)28(27-14)11-7-5-10(6-8-11)26-16(29)12-3-1-2-4-13(12)17(30)31/h1-9H,(H,26,29)(H,30,31).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid?
2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 443.30 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2740833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).