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

C13H14FN3O2 — CID 79578811

IUPAC5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
SMILESCc1c(CNc2ccc(F)c(C(=O)O)c2)cnn1C
InChIInChI=1S/C13H14FN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-12(14)11(5-10)13(18)19/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeyZKRIRPYBHVMSNM-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.18
Rot. Bonds4

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

5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 79578811) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
PubChem CID79578811
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
SMILESCc1c(CNc2ccc(F)c(C(=O)O)c2)cnn1C
InChIInChI=1S/C13H14FN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-12(14)11(5-10)13(18)19/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeyZKRIRPYBHVMSNM-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 79570540
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
5-chloro-2-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 106034629

Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid (CID 79578811) is 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid is Cc1c(CNc2ccc(F)c(C(=O)O)c2)cnn1C.
What is the InChIKey of 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is ZKRIRPYBHVMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-12(14)11(5-10)13(18)19/h3-5,7,15H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid?
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 79578811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).