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

C22H22ClN3O5S — CID 2153809

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClN3O5S/c1-14-20(32-18-8-6-5-7-17(18)26(28)29)21(25(24-14)22(2,3)4)31-19(27)13-30-16-11-9-15(23)10-12-16/h5-12H,13H2,1-4H3
InChIKeyOSDKCPVHPQWOAA-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.64
Rot. Bonds7

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

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 2153809) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
PubChem CID2153809
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClN3O5S/c1-14-20(32-18-8-6-5-7-17(18)26(28)29)21(25(24-14)22(2,3)4)31-19(27)13-30-16-11-9-15(23)10-12-16/h5-12H,13H2,1-4H3
InChIKeyOSDKCPVHPQWOAA-UHFFFAOYSA-N
XLogP5.64
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.64
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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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (CID 2153809) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is OSDKCPVHPQWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-14-20(32-18-8-6-5-7-17(18)26(28)29)21(25(24-14)22(2,3)4)31-19(27)13-30-16-11-9-15(23)10-12-16/h5-12H,13H2,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 475.95 g/mol, XLogP of 5.64, 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-(4-chlorophenoxy)acetate is sourced from PubChem (CID 2153809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).