tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate

C19H23F2N3O5S — CID 129164804

IUPACtert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23F2N3O5S/c1-11(2)30-12-6-7-15(28-18(20)21)13(8-12)17-14(24(26)27)9-23(22-17)10-16(25)29-19(3,4)5/h6-9,11,18H,10H2,1-5H3
InChIKeyZOKWPGITMYGVAP-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate

tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate (PubChem CID 129164804) has the molecular formula C19H23F2N3O5S and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
PubChem CID129164804
Molecular FormulaC19H23F2N3O5S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23F2N3O5S/c1-11(2)30-12-6-7-15(28-18(20)21)13(8-12)17-14(24(26)27)9-23(22-17)10-16(25)29-19(3,4)5/h6-9,11,18H,10H2,1-5H3
InChIKeyZOKWPGITMYGVAP-UHFFFAOYSA-N
XLogP4.90
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
CID 129164822
2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
CID 167143179
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
CID 157238965
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172822546
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421572
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177966
2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate (CID 129164804) is tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The InChIKey is ZOKWPGITMYGVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O5S/c1-11(2)30-12-6-7-15(28-18(20)21)13(8-12)17-14(24(26)27)9-23(22-17)10-16(25)29-19(3,4)5/h6-9,11,18H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate has a molecular weight of 443.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 129164804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).