3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide

C12H12F2N4O — CID 122168302

IUPAC3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NCc2cc(F)cc(F)c2)cc1C(N)=O
InChIInChI=1S/C12H12F2N4O/c1-18-10(12(15)19)5-11(17-18)16-6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyGXTKAAIAIVJFGN-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.41
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide

3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide (PubChem CID 122168302) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide
PubChem CID122168302
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NCc2cc(F)cc(F)c2)cc1C(N)=O
InChIInChI=1S/C12H12F2N4O/c1-18-10(12(15)19)5-11(17-18)16-6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyGXTKAAIAIVJFGN-UHFFFAOYSA-N
XLogP1.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide (CID 122168302) is 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide is Cn1nc(NCc2cc(F)cc(F)c2)cc1C(N)=O.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is GXTKAAIAIVJFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-18-10(12(15)19)5-11(17-18)16-6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide?
3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 266.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).