[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate

C21H21N3O4S — CID 2153722

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-4-14-19(25)28-21-20(29-18-13-9-8-12-17(18)24(26)27)15(2)22-23(21)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3
InChIKeyKVFIAQBDHSQGRY-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.34
Rot. Bonds8

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate (PubChem CID 2153722) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate
PubChem CID2153722
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-4-14-19(25)28-21-20(29-18-13-9-8-12-17(18)24(26)27)15(2)22-23(21)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3
InChIKeyKVFIAQBDHSQGRY-UHFFFAOYSA-N
XLogP5.34
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate (CID 2153722) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate is CCCCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate?
The InChIKey is KVFIAQBDHSQGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-4-14-19(25)28-21-20(29-18-13-9-8-12-17(18)24(26)27)15(2)22-23(21)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate has a molecular weight of 411.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] pentanoate is sourced from PubChem (CID 2153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).