[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate

C22H21Cl2N3O5S — CID 3642404

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21Cl2N3O5S/c1-13-20(33-18-8-6-5-7-16(18)27(29)30)21(26(25-13)22(2,3)4)32-19(28)12-31-17-10-9-14(23)11-15(17)24/h5-11H,12H2,1-4H3
InChIKeyDVOGRQDISSWIGJ-UHFFFAOYSA-N
MW510.40 g/mol
LogP6.30
Rot. Bonds7

About [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 3642404) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID3642404
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21Cl2N3O5S/c1-13-20(33-18-8-6-5-7-16(18)27(29)30)21(26(25-13)22(2,3)4)32-19(28)12-31-17-10-9-14(23)11-15(17)24/h5-11H,12H2,1-4H3
InChIKeyDVOGRQDISSWIGJ-UHFFFAOYSA-N
XLogP6.30
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 56.30
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

[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 2-methoxyacetate
CID 2153794
3-methyl-4-[(2-nitrophenyl)thio]-1-phenyl-1H-pyrazol-5-yl (4-fluorophenoxy)acetate
CID 2198223
2-(4-chlorophenoxy)-1-{3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}ethan-1-one
CID 1350605
1-[(4-chlorophenoxy)acetyl]-3,5-dimethyl-4-[(4-nitrophenyl)thio]-1H-pyrazole
CID 1351591
4-(2,4-Dichlorophenoxy)-1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]butan-1-one
CID 2136466
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
CID 4285949
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4450029
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4659838
3-Methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-YL 2-methoxyacetate
CID 2153718
1-Tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-YL 2-(4-chlorophenoxy)acetate
CID 2153809
1-(tert-butyl)-3-methyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 2-(4-chlorophenoxy)acetate
CID 4230470
1-(tert-butyl)-3-methyl-4-((2-nitrophenyl)thio)-1H-pyrazol-5-yl 2-phenoxypropanoate
CID 4278123

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (CID 3642404) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is DVOGRQDISSWIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-13-20(33-18-8-6-5-7-16(18)27(29)30)21(26(25-13)22(2,3)4)32-19(28)12-31-17-10-9-14(23)11-15(17)24/h5-11H,12H2,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 510.40 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 3642404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).