N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C21H18F3N5O — CID 55859450

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C21H18F3N5O/c1-12-20(13(2)29(28-12)19-7-6-14(22)10-17(19)24)21(30)27-9-8-26-18-5-3-4-16(23)15(18)11-25/h3-7,10,26H,8-9H2,1-2H3,(H,27,30)
InChIKeyDGWZWAJOMPGFSM-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.62
Rot. Bonds6

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55859450) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55859450
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C21H18F3N5O/c1-12-20(13(2)29(28-12)19-7-6-14(22)10-17(19)24)21(30)27-9-8-26-18-5-3-4-16(23)15(18)11-25/h3-7,10,26H,8-9H2,1-2H3,(H,27,30)
InChIKeyDGWZWAJOMPGFSM-UHFFFAOYSA-N
XLogP3.62
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
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-[4-(cyanomethoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55638721
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
N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86972103
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55844623
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 86778688
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
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55859450) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCNc1cccc(F)c1C#N.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is DGWZWAJOMPGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12-20(13(2)29(28-12)19-7-6-14(22)10-17(19)24)21(30)27-9-8-26-18-5-3-4-16(23)15(18)11-25/h3-7,10,26H,8-9H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).