4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C22H19F4N3O5 — CID 56944894

IUPAC4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(OC(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19F4N3O5/c1-11(12-6-8-13(9-7-12)21(31)32)27-19(30)16-17(18(23)24)28-29(2)20(16)33-14-4-3-5-15(10-14)34-22(25)26/h3-11,18,22H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyQUHMFZSLHRSAPJ-NSHDSACASA-N
MW481.40 g/mol
LogP4.94
Rot. Bonds9

About 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944894) has the molecular formula C22H19F4N3O5 and a molecular weight of 481.40 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944894
Molecular FormulaC22H19F4N3O5
Molecular Weight481.40 g/mol
Exact Mass481.13
IUPAC Name4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(OC(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19F4N3O5/c1-11(12-6-8-13(9-7-12)21(31)32)27-19(30)16-17(18(23)24)28-29(2)20(16)33-14-4-3-5-15(10-14)34-22(25)26/h3-11,18,22H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyQUHMFZSLHRSAPJ-NSHDSACASA-N
XLogP4.94
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944894) is 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(OC(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QUHMFZSLHRSAPJ-NSHDSACASA-N. The full InChI is InChI=1S/C22H19F4N3O5/c1-11(12-6-8-13(9-7-12)21(31)32)27-19(30)16-17(18(23)24)28-29(2)20(16)33-14-4-3-5-15(10-14)34-22(25)26/h3-11,18,22H,1-2H3,(H,27,30)(H,31,32)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.40 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).