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

C20H13F2N5O4 — CID 138694149

IUPAC4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C20H13F2N5O4/c21-17(22)16-14(9-27(26-16)13-3-1-12(2-4-13)20(29)30)24-18(28)15-10-31-19(25-15)11-5-7-23-8-6-11/h1-10,17H,(H,24,28)(H,29,30)
InChIKeyCNZRSTRHXOQGRV-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.81
Rot. Bonds6

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

4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid (PubChem CID 138694149) has the molecular formula C20H13F2N5O4 and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid
PubChem CID138694149
Molecular FormulaC20H13F2N5O4
Molecular Weight425.35 g/mol
Exact Mass425.09
IUPAC Name4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C20H13F2N5O4/c21-17(22)16-14(9-27(26-16)13-3-1-12(2-4-13)20(29)30)24-18(28)15-10-31-19(25-15)11-5-7-23-8-6-11/h1-10,17H,(H,24,28)(H,29,30)
InChIKeyCNZRSTRHXOQGRV-UHFFFAOYSA-N
XLogP3.81
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid (CID 138694149) is 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(F)F)n2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid?
The InChIKey is CNZRSTRHXOQGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O4/c21-17(22)16-14(9-27(26-16)13-3-1-12(2-4-13)20(29)30)24-18(28)15-10-31-19(25-15)11-5-7-23-8-6-11/h1-10,17H,(H,24,28)(H,29,30).
What are the key properties of 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid?
4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid has a molecular weight of 425.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138694149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).