4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid

C11H9F2N3O2 — CID 107344157

IUPAC4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESNc1cn(Cc2c(F)cccc2F)nc1C(=O)O
InChIInChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-16-5-9(14)10(15-16)11(17)18/h1-3,5H,4,14H2,(H,17,18)
InChIKeyVCSHILSMSAFIFE-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.49
Rot. Bonds3

About 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid

4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 107344157) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID107344157
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESNc1cn(Cc2c(F)cccc2F)nc1C(=O)O
InChIInChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-16-5-9(14)10(15-16)11(17)18/h1-3,5H,4,14H2,(H,17,18)
InChIKeyVCSHILSMSAFIFE-UHFFFAOYSA-N
XLogP1.49
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 107344157) is 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid is Nc1cn(Cc2c(F)cccc2F)nc1C(=O)O.
What is the InChIKey of 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is VCSHILSMSAFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-16-5-9(14)10(15-16)11(17)18/h1-3,5H,4,14H2,(H,17,18).
What are the key properties of 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).