3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

C12H12F2N4O — CID 107120776

IUPAC3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C12H12F2N4O/c1-6-7(5-17-18-6)4-16-12(19)9-2-8(13)3-10(15)11(9)14/h2-3,5H,4,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyXTVHTJSWXYITQI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (PubChem CID 107120776) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
PubChem CID107120776
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C12H12F2N4O/c1-6-7(5-17-18-6)4-16-12(19)9-2-8(13)3-10(15)11(9)14/h2-3,5H,4,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyXTVHTJSWXYITQI-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950
3-bromo-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896384
3,4,5-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63186397
3-amino-N-[(2-ethylphenyl)methyl]-2,5-difluorobenzamide
CID 107121143
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
4-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 61140004
3,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736056
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
CID 104699302
2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
3-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 61139058
2-hydroxy-3,5-diiodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896329
3,5-difluoro-4-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63185983

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (CID 107120776) is 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is Cc1[nH]ncc1CNC(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The InChIKey is XTVHTJSWXYITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-6-7(5-17-18-6)4-16-12(19)9-2-8(13)3-10(15)11(9)14/h2-3,5H,4,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide has a molecular weight of 266.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 107120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).