dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate

C18H19F2N3O5S — CID 3862990

IUPACdimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccccc2SC(F)F)cn1
InChIInChI=1S/C18H19F2N3O5S/c1-27-15(24)7-12(8-16(25)28-2)23-10-11(9-21-23)22-17(26)13-5-3-4-6-14(13)29-18(19)20/h3-6,9-10,12,18H,7-8H2,1-2H3,(H,22,26)
InChIKeyCXQSRLDGNFSONT-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.12
Rot. Bonds9

About dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate (PubChem CID 3862990) has the molecular formula C18H19F2N3O5S and a molecular weight of 427.43 g/mol. Its IUPAC name is dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
PubChem CID3862990
Molecular FormulaC18H19F2N3O5S
Molecular Weight427.43 g/mol
Exact Mass427.10
IUPAC Namedimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccccc2SC(F)F)cn1
InChIInChI=1S/C18H19F2N3O5S/c1-27-15(24)7-12(8-16(25)28-2)23-10-11(9-21-23)22-17(26)13-5-3-4-6-14(13)29-18(19)20/h3-6,9-10,12,18H,7-8H2,1-2H3,(H,22,26)
InChIKeyCXQSRLDGNFSONT-UHFFFAOYSA-N
XLogP3.12
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3754878
dimethyl 3-[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3848159
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3757458
dimethyl 3-[4-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3757459
dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate
CID 3754874
2-(difluoromethylsulfanyl)-N-(2-methoxyphenyl)benzamide
CID 17424318
dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3868186
ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate
CID 60816131
N-(1-propan-2-ylpyrazol-4-yl)-2-(propylamino)benzamide
CID 62903618
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate (CID 3862990) is dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate is COC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccccc2SC(F)F)cn1.
What is the InChIKey of dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The InChIKey is CXQSRLDGNFSONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S/c1-27-15(24)7-12(8-16(25)28-2)23-10-11(9-21-23)22-17(26)13-5-3-4-6-14(13)29-18(19)20/h3-6,9-10,12,18H,7-8H2,1-2H3,(H,22,26).
What are the key properties of dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate has a molecular weight of 427.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 3862990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).