2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide

C17H22F2N4O2 — CID 50967100

IUPAC2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
SMILESCCn1nc(C)c(NC(=O)CNCc2ccc(OC)c(F)c2F)c1C
InChIInChI=1S/C17H22F2N4O2/c1-5-23-11(3)17(10(2)22-23)21-14(24)9-20-8-12-6-7-13(25-4)16(19)15(12)18/h6-7,20H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyWMRBXWODJVXEKI-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.53
Rot. Bonds7

About 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide

2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide (PubChem CID 50967100) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
PubChem CID50967100
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
SMILESCCn1nc(C)c(NC(=O)CNCc2ccc(OC)c(F)c2F)c1C
InChIInChI=1S/C17H22F2N4O2/c1-5-23-11(3)17(10(2)22-23)21-14(24)9-20-8-12-6-7-13(25-4)16(19)15(12)18/h6-7,20H,5,8-9H2,1-4H3,(H,21,24)
InChIKeyWMRBXWODJVXEKI-UHFFFAOYSA-N
XLogP2.53
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide (CID 50967100) is 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide is CCn1nc(C)c(NC(=O)CNCc2ccc(OC)c(F)c2F)c1C.
What is the InChIKey of 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The InChIKey is WMRBXWODJVXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-5-23-11(3)17(10(2)22-23)21-14(24)9-20-8-12-6-7-13(25-4)16(19)15(12)18/h6-7,20H,5,8-9H2,1-4H3,(H,21,24).
What are the key properties of 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide has a molecular weight of 352.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-methoxyphenyl)methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 50967100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).