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

C22H21F2N3O4 — CID 56944896

IUPAC4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21F2N3O4/c1-12(14-7-9-15(10-8-14)22(29)30)25-20(28)18-13(2)26-27(3)21(18)31-17-6-4-5-16(11-17)19(23)24/h4-12,19H,1-3H3,(H,25,28)(H,29,30)/t12-/m0/s1
InChIKeyGMJBSBHJGUJAOA-LBPRGKRZSA-N
MW429.42 g/mol
LogP4.65
Rot. Bonds7

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

4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944896) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944896
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21F2N3O4/c1-12(14-7-9-15(10-8-14)22(29)30)25-20(28)18-13(2)26-27(3)21(18)31-17-6-4-5-16(11-17)19(23)24/h4-12,19H,1-3H3,(H,25,28)(H,29,30)/t12-/m0/s1
InChIKeyGMJBSBHJGUJAOA-LBPRGKRZSA-N
XLogP4.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944896) is 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nn(C)c(Oc2cccc(C(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GMJBSBHJGUJAOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-12(14-7-9-15(10-8-14)22(29)30)25-20(28)18-13(2)26-27(3)21(18)31-17-6-4-5-16(11-17)19(23)24/h4-12,19H,1-3H3,(H,25,28)(H,29,30)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 429.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-[3-(difluoromethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).