2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid

C19H14F2N6O4 — CID 138695301

IUPAC2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2nc(C(=O)Nc3cn(-c4ccccc4C(=O)O)nc3C(F)F)co2)cn1
InChIInChI=1S/C19H14F2N6O4/c1-26-7-10(6-22-26)18-24-13(9-31-18)17(28)23-12-8-27(25-15(12)16(20)21)14-5-3-2-4-11(14)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30)
InChIKeyKIXGSHMNFULNDG-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid

2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138695301) has the molecular formula C19H14F2N6O4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
PubChem CID138695301
Molecular FormulaC19H14F2N6O4
Molecular Weight428.36 g/mol
Exact Mass428.10
IUPAC Name2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2nc(C(=O)Nc3cn(-c4ccccc4C(=O)O)nc3C(F)F)co2)cn1
InChIInChI=1S/C19H14F2N6O4/c1-26-7-10(6-22-26)18-24-13(9-31-18)17(28)23-12-8-27(25-15(12)16(20)21)14-5-3-2-4-11(14)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30)
InChIKeyKIXGSHMNFULNDG-UHFFFAOYSA-N
XLogP3.15
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138695301) is 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is Cn1cc(-c2nc(C(=O)Nc3cn(-c4ccccc4C(=O)O)nc3C(F)F)co2)cn1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The InChIKey is KIXGSHMNFULNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O4/c1-26-7-10(6-22-26)18-24-13(9-31-18)17(28)23-12-8-27(25-15(12)16(20)21)14-5-3-2-4-11(14)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30).
What are the key properties of 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 428.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138695301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).