4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid

C11H9F2N3O2 — CID 22905817

IUPAC4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccc(F)c(F)c2)c(N)c1C(=O)O
InChIInChI=1S/C11H9F2N3O2/c1-16-10(11(17)18)8(14)9(15-16)5-2-3-6(12)7(13)4-5/h2-4H,14H2,1H3,(H,17,18)
InChIKeyBVGIFQGLNNBVRC-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.65
Rot. Bonds2

About 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid

4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 22905817) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID22905817
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccc(F)c(F)c2)c(N)c1C(=O)O
InChIInChI=1S/C11H9F2N3O2/c1-16-10(11(17)18)8(14)9(15-16)5-2-3-6(12)7(13)4-5/h2-4H,14H2,1H3,(H,17,18)
InChIKeyBVGIFQGLNNBVRC-UHFFFAOYSA-N
XLogP1.65
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid (CID 22905817) is 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2ccc(F)c(F)c2)c(N)c1C(=O)O.
What is the InChIKey of 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is BVGIFQGLNNBVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-16-10(11(17)18)8(14)9(15-16)5-2-3-6(12)7(13)4-5/h2-4H,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid?
4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 22905817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).