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

C23H25N3O5S — CID 4278123

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O5S/c1-15-20(32-19-14-10-9-13-18(19)26(28)29)21(25(24-15)23(3,4)5)31-22(27)16(2)30-17-11-7-6-8-12-17/h6-14,16H,1-5H3
InChIKeyDZYKFUHFTLVDED-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.38
Rot. Bonds7

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

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate (PubChem CID 4278123) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate
PubChem CID4278123
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O5S/c1-15-20(32-19-14-10-9-13-18(19)26(28)29)21(25(24-15)23(3,4)5)31-22(27)16(2)30-17-11-7-6-8-12-17/h6-14,16H,1-5H3
InChIKeyDZYKFUHFTLVDED-UHFFFAOYSA-N
XLogP5.38
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.38
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-phenoxypropanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate (CID 4278123) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate is Cc1nn(C(C)(C)C)c(OC(=O)C(C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate?
The InChIKey is DZYKFUHFTLVDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-20(32-19-14-10-9-13-18(19)26(28)29)21(25(24-15)23(3,4)5)31-22(27)16(2)30-17-11-7-6-8-12-17/h6-14,16H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate has a molecular weight of 455.54 g/mol, XLogP of 5.38, 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-phenoxypropanoate is sourced from PubChem (CID 4278123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).