2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid

C16H19F2N3O2 — CID 72888119

IUPAC2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1CN(C)C(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2/c1-9-13(10(2)21(4)19-9)8-20(3)15(16(22)23)12-6-5-11(17)7-14(12)18/h5-7,15H,8H2,1-4H3,(H,22,23)
InChIKeyMBHYGYDQJMSIHW-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.57
Rot. Bonds5

About 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid

2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 72888119) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
PubChem CID72888119
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1CN(C)C(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2/c1-9-13(10(2)21(4)19-9)8-20(3)15(16(22)23)12-6-5-11(17)7-14(12)18/h5-7,15H,8H2,1-4H3,(H,22,23)
InChIKeyMBHYGYDQJMSIHW-UHFFFAOYSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid (CID 72888119) is 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid is Cc1nn(C)c(C)c1CN(C)C(C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is MBHYGYDQJMSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-9-13(10(2)21(4)19-9)8-20(3)15(16(22)23)12-6-5-11(17)7-14(12)18/h5-7,15H,8H2,1-4H3,(H,22,23).
What are the key properties of 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 323.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 72888119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).