N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C21H18F4N4O2 — CID 86942729

IUPACN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H18F4N4O2/c1-11-18(12(2)29(28-11)17-7-6-13(22)10-16(17)25)20(30)26-8-9-27-21(31)19-14(23)4-3-5-15(19)24/h3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHMIOCFXKQNOGGY-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.21
Rot. Bonds6

About N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 86942729) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID86942729
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC NameN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H18F4N4O2/c1-11-18(12(2)29(28-11)17-7-6-13(22)10-16(17)25)20(30)26-8-9-27-21(31)19-14(23)4-3-5-15(19)24/h3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHMIOCFXKQNOGGY-UHFFFAOYSA-N
XLogP3.21
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55859450
N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55857915
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[(2S)-thiolan-2-yl]methyl]pyrazole-4-carboxamide
CID 96539273
N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55858559
1-(2,4-difluorophenyl)-N-(4-iodophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55639239
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55639396
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
CID 55858045
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrazole-4-carboxamide
CID 55859051
N-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 42818135
N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86972103
1-(2,4-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86951630
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 86942729) is N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNC(=O)c1c(F)cccc1F.
What is the InChIKey of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is HMIOCFXKQNOGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-11-18(12(2)29(28-11)17-7-6-13(22)10-16(17)25)20(30)26-8-9-27-21(31)19-14(23)4-3-5-15(19)24/h3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 434.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 86942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).