4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid

C13H13F2N3O2 — CID 106042688

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCc1c(CNc2ccc(C(=O)O)c(F)c2F)cnn1C
InChIInChI=1S/C13H13F2N3O2/c1-7-8(6-17-18(7)2)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20)
InChIKeyNQKZXVCVHKLFNF-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.32
Rot. Bonds4

About 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid

4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 106042688) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
PubChem CID106042688
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCc1c(CNc2ccc(C(=O)O)c(F)c2F)cnn1C
InChIInChI=1S/C13H13F2N3O2/c1-7-8(6-17-18(7)2)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20)
InChIKeyNQKZXVCVHKLFNF-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702
5-chloro-2-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 106034629
3-chloro-2-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 106042704
2,3-difluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 79838578
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzamide
CID 114139144
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 107540460

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid (CID 106042688) is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid is Cc1c(CNc2ccc(C(=O)O)c(F)c2F)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is NQKZXVCVHKLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-7-8(6-17-18(7)2)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20).
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid?
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 106042688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).