4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid

C14H15F2N3O2 — CID 146137258

IUPAC4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(CNc2cccc(C(C)(F)F)c2)c(C(=O)O)n1
InChIInChI=1S/C14H15F2N3O2/c1-14(15,16)10-4-3-5-11(6-10)17-7-9-8-19(2)18-12(9)13(20)21/h3-6,8,17H,7H2,1-2H3,(H,20,21)
InChIKeyFUCGNSNKUUXIMK-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.84
Rot. Bonds5

About 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid

4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 146137258) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID146137258
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(CNc2cccc(C(C)(F)F)c2)c(C(=O)O)n1
InChIInChI=1S/C14H15F2N3O2/c1-14(15,16)10-4-3-5-11(6-10)17-7-9-8-19(2)18-12(9)13(20)21/h3-6,8,17H,7H2,1-2H3,(H,20,21)
InChIKeyFUCGNSNKUUXIMK-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid (CID 146137258) is 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(CNc2cccc(C(C)(F)F)c2)c(C(=O)O)n1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is FUCGNSNKUUXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-14(15,16)10-4-3-5-11(6-10)17-7-9-8-19(2)18-12(9)13(20)21/h3-6,8,17H,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid?
4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 146137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).