4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C21H19F2N3O4 — CID 56944510

IUPAC4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H19F2N3O4/c1-11(13-7-9-14(10-8-13)21(28)29)24-19(27)17-12(2)25-26(3)20(17)30-16-6-4-5-15(22)18(16)23/h4-11H,1-3H3,(H,24,27)(H,28,29)/t11-/m0/s1
InChIKeyJIKRNEARMOTWFQ-NSHDSACASA-N
MW415.40 g/mol
LogP3.99
Rot. Bonds6

About 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944510) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944510
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H19F2N3O4/c1-11(13-7-9-14(10-8-13)21(28)29)24-19(27)17-12(2)25-26(3)20(17)30-16-6-4-5-15(22)18(16)23/h4-11H,1-3H3,(H,24,27)(H,28,29)/t11-/m0/s1
InChIKeyJIKRNEARMOTWFQ-NSHDSACASA-N
XLogP3.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.99
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-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944510) is 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JIKRNEARMOTWFQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-11(13-7-9-14(10-8-13)21(28)29)24-19(27)17-12(2)25-26(3)20(17)30-16-6-4-5-15(22)18(16)23/h4-11H,1-3H3,(H,24,27)(H,28,29)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 415.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).