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

C19H14F2N6O4 — CID 138695303

IUPAC4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)co2)cn1
InChIInChI=1S/C19H14F2N6O4/c1-26-7-11(6-22-26)18-24-14(9-31-18)17(28)23-13-8-27(25-15(13)16(20)21)12-4-2-10(3-5-12)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30)
InChIKeyJMEUSIANFGZRKO-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.15
Rot. Bonds6

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

4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138695303) has the molecular formula C19H14F2N6O4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
PubChem CID138695303
Molecular FormulaC19H14F2N6O4
Molecular Weight428.36 g/mol
Exact Mass428.10
IUPAC Name4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)co2)cn1
InChIInChI=1S/C19H14F2N6O4/c1-26-7-11(6-22-26)18-24-14(9-31-18)17(28)23-13-8-27(25-15(13)16(20)21)12-4-2-10(3-5-12)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30)
InChIKeyJMEUSIANFGZRKO-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 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138695303) is 4-[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 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[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(-c4ccc(C(=O)O)cc4)nc3C(F)F)co2)cn1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The InChIKey is JMEUSIANFGZRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O4/c1-26-7-11(6-22-26)18-24-14(9-31-18)17(28)23-13-8-27(25-15(13)16(20)21)12-4-2-10(3-5-12)19(29)30/h2-9,16H,1H3,(H,23,28)(H,29,30).
What are the key properties of 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
4-[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 4-[3-(difluoromethyl)-4-[[2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138695303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).