3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide

C23H22F3N3O3 — CID 167297303

IUPAC3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCC(F)c1cccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C=O)cc3)c(C(F)F)nn2C)c1
InChIInChI=1S/C23H22F3N3O3/c1-13(24)17-5-4-6-18(11-17)32-23-19(20(21(25)26)28-29(23)3)22(31)27-14(2)16-9-7-15(12-30)8-10-16/h4-14,21H,1-3H3,(H,27,31)/t13?,14-/m0/s1
InChIKeyOIPHEGUNFMVCEV-KZUDCZAMSA-N
MW445.44 g/mol
LogP5.48
Rot. Bonds8

About 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 167297303) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID167297303
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCC(F)c1cccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C=O)cc3)c(C(F)F)nn2C)c1
InChIInChI=1S/C23H22F3N3O3/c1-13(24)17-5-4-6-18(11-17)32-23-19(20(21(25)26)28-29(23)3)22(31)27-14(2)16-9-7-15(12-30)8-10-16/h4-14,21H,1-3H3,(H,27,31)/t13?,14-/m0/s1
InChIKeyOIPHEGUNFMVCEV-KZUDCZAMSA-N
XLogP5.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545
4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175199926
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide (CID 167297303) is 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide is CC(F)c1cccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C=O)cc3)c(C(F)F)nn2C)c1.
What is the InChIKey of 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is OIPHEGUNFMVCEV-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-13(24)17-5-4-6-18(11-17)32-23-19(20(21(25)26)28-29(23)3)22(31)27-14(2)16-9-7-15(12-30)8-10-16/h4-14,21H,1-3H3,(H,27,31)/t13?,14-/m0/s1.
What are the key properties of 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).