2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid

C14H15F2N3O2 — CID 79835108

IUPAC2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
SMILESCc1nn(C)c(C)c1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H15F2N3O2/c1-7-10(8(2)19(3)18-7)6-17-11-5-4-9(14(20)21)12(15)13(11)16/h4-5,17H,6H2,1-3H3,(H,20,21)
InChIKeyPZTLNDLWNXDZQI-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.63
Rot. Bonds4

About 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid

2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 79835108) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID79835108
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
SMILESCc1nn(C)c(C)c1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H15F2N3O2/c1-7-10(8(2)19(3)18-7)6-17-11-5-4-9(14(20)21)12(15)13(11)16/h4-5,17H,6H2,1-3H3,(H,20,21)
InChIKeyPZTLNDLWNXDZQI-UHFFFAOYSA-N
XLogP2.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid (CID 79835108) is 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid is Cc1nn(C)c(C)c1CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is PZTLNDLWNXDZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-7-10(8(2)19(3)18-7)6-17-11-5-4-9(14(20)21)12(15)13(11)16/h4-5,17H,6H2,1-3H3,(H,20,21).
What are the key properties of 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid?
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 79835108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).