N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide

C18H16F2N4O — CID 59547916

IUPACN-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESCc1cc(N)ccc1Cn1ccc(NC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C18H16F2N4O/c1-11-9-13(21)6-5-12(11)10-24-8-7-16(23-24)22-18(25)17-14(19)3-2-4-15(17)20/h2-9H,10,21H2,1H3,(H,22,23,25)
InChIKeyIJQSZLNZLIRQPX-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.35
Rot. Bonds4

About N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide

N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide (PubChem CID 59547916) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
PubChem CID59547916
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC NameN-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESCc1cc(N)ccc1Cn1ccc(NC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C18H16F2N4O/c1-11-9-13(21)6-5-12(11)10-24-8-7-16(23-24)22-18(25)17-14(19)3-2-4-15(17)20/h2-9H,10,21H2,1H3,(H,22,23,25)
InChIKeyIJQSZLNZLIRQPX-UHFFFAOYSA-N
XLogP3.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
CID 25118220
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
N-Cyclopropyl-3-(1-(2,4-difluorophenyl)-7-ethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide
CID 25119991
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
2-[4-(3,3-difluorocyclobutyl)phenyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560709
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(1-methylindazol-5-yl)acetamide
CID 126740623
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-2-phenylacetamide
CID 135869428

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide (CID 59547916) is N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide is Cc1cc(N)ccc1Cn1ccc(NC(=O)c2c(F)cccc2F)n1.
What is the InChIKey of N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The InChIKey is IJQSZLNZLIRQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-11-9-13(21)6-5-12(11)10-24-8-7-16(23-24)22-18(25)17-14(19)3-2-4-15(17)20/h2-9H,10,21H2,1H3,(H,22,23,25).
What are the key properties of N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide has a molecular weight of 342.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2-methylphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).