4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid

C11H9F2N3O2 — CID 67327657

IUPAC4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1NCc1c(F)cccc1F
InChIInChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-14-9-5-15-16-10(9)11(17)18/h1-3,5,14H,4H2,(H,15,16)(H,17,18)
InChIKeyGKTUUZBBIAILQD-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.00
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid

4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 67327657) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID67327657
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1NCc1c(F)cccc1F
InChIInChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-14-9-5-15-16-10(9)11(17)18/h1-3,5,14H,4H2,(H,15,16)(H,17,18)
InChIKeyGKTUUZBBIAILQD-UHFFFAOYSA-N
XLogP2.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid (CID 67327657) is 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1NCc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GKTUUZBBIAILQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-7-2-1-3-8(13)6(7)4-14-9-5-15-16-10(9)11(17)18/h1-3,5,14H,4H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 67327657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).