methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate

C24H25F2N3O4 — CID 156845980

IUPACmethyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCCc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)OC)cc3)c(C(F)F)nn2C)cc1
InChIInChI=1S/C24H25F2N3O4/c1-5-15-6-12-18(13-7-15)33-23-19(20(21(25)26)28-29(23)3)22(30)27-14(2)16-8-10-17(11-9-16)24(31)32-4/h6-14,21H,5H2,1-4H3,(H,27,30)/t14-/m0/s1
InChIKeyPOPOOKYZBVUXKV-AWEZNQCLSA-N
MW457.48 g/mol
LogP4.99
Rot. Bonds8

About methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 156845980) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID156845980
Molecular FormulaC24H25F2N3O4
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Namemethyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCCc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)OC)cc3)c(C(F)F)nn2C)cc1
InChIInChI=1S/C24H25F2N3O4/c1-5-15-6-12-18(13-7-15)33-23-19(20(21(25)26)28-29(23)3)22(30)27-14(2)16-8-10-17(11-9-16)24(31)32-4/h6-14,21H,5H2,1-4H3,(H,27,30)/t14-/m0/s1
InChIKeyPOPOOKYZBVUXKV-AWEZNQCLSA-N
XLogP4.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
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
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175201609
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate (CID 156845980) is methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate is CCc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)OC)cc3)c(C(F)F)nn2C)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is POPOOKYZBVUXKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c1-5-15-6-12-18(13-7-15)33-23-19(20(21(25)26)28-29(23)3)22(30)27-14(2)16-8-10-17(11-9-16)24(31)32-4/h6-14,21H,5H2,1-4H3,(H,27,30)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 457.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 156845980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).