3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide

C12H12F2N4O — CID 104616117

IUPAC3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide
SMILESCCc1cc(NC(=O)c2c(F)ccc(N)c2F)n[nH]1
InChIInChI=1S/C12H12F2N4O/c1-2-6-5-9(18-17-6)16-12(19)10-7(13)3-4-8(15)11(10)14/h3-5H,2,15H2,1H3,(H2,16,17,18,19)
InChIKeyXKTULPCPNAUUDZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide

3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide (PubChem CID 104616117) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide
PubChem CID104616117
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide
SMILESCCc1cc(NC(=O)c2c(F)ccc(N)c2F)n[nH]1
InChIInChI=1S/C12H12F2N4O/c1-2-6-5-9(18-17-6)16-12(19)10-7(13)3-4-8(15)11(10)14/h3-5H,2,15H2,1H3,(H2,16,17,18,19)
InChIKeyXKTULPCPNAUUDZ-UHFFFAOYSA-N
XLogP2.08
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide?
The IUPAC name of 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide (CID 104616117) is 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide is CCc1cc(NC(=O)c2c(F)ccc(N)c2F)n[nH]1.
What is the InChIKey of 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide?
The InChIKey is XKTULPCPNAUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-2-6-5-9(18-17-6)16-12(19)10-7(13)3-4-8(15)11(10)14/h3-5H,2,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide?
3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide has a molecular weight of 266.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-ethyl-1H-pyrazol-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 104616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).