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

C13H14FN3O2 — CID 79578895

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
SMILESCc1c(CNc2cc(C(=O)O)ccc2F)cnn1C
InChIInChI=1S/C13H14FN3O2/c1-8-10(7-16-17(8)2)6-15-12-5-9(13(18)19)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeySUNMHXOQMITCMC-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.18
Rot. Bonds4

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

3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid (PubChem CID 79578895) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
PubChem CID79578895
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
SMILESCc1c(CNc2cc(C(=O)O)ccc2F)cnn1C
InChIInChI=1S/C13H14FN3O2/c1-8-10(7-16-17(8)2)6-15-12-5-9(13(18)19)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeySUNMHXOQMITCMC-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

5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 79579398
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
4-fluoro-3-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)benzoic acid
CID 63312195
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-N,N,4-trimethylbenzamide
CID 79569576
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzamide
CID 114139144
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methoxybenzamide
CID 79578897
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid (CID 79578895) is 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid is Cc1c(CNc2cc(C(=O)O)ccc2F)cnn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid?
The InChIKey is SUNMHXOQMITCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8-10(7-16-17(8)2)6-15-12-5-9(13(18)19)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid?
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-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 3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 79578895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).