1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea

C17H21F3N6O4S3 — CID 59715322

IUPAC1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2CCC(NC(=S)NCCC[N+](=O)[O-])C2)s1
InChIInChI=1S/C17H21F3N6O4S3/c1-24-12(9-14(23-24)17(18,19)20)13-3-4-15(32-13)33(29,30)25-8-5-11(10-25)22-16(31)21-6-2-7-26(27)28/h3-4,9,11H,2,5-8,10H2,1H3,(H2,21,22,31)
InChIKeyIIEKDIJNAJNQBG-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.06
Rot. Bonds8

About 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea

1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea (PubChem CID 59715322) has the molecular formula C17H21F3N6O4S3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea.

Molecular Properties

Compound Name1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea
PubChem CID59715322
Molecular FormulaC17H21F3N6O4S3
Molecular Weight526.59 g/mol
Exact Mass526.07
IUPAC Name1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2CCC(NC(=S)NCCC[N+](=O)[O-])C2)s1
InChIInChI=1S/C17H21F3N6O4S3/c1-24-12(9-14(23-24)17(18,19)20)13-3-4-15(32-13)33(29,30)25-8-5-11(10-25)22-16(31)21-6-2-7-26(27)28/h3-4,9,11H,2,5-8,10H2,1H3,(H2,21,22,31)
InChIKeyIIEKDIJNAJNQBG-UHFFFAOYSA-N
XLogP2.06
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea?
The IUPAC name of 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea (CID 59715322) is 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea.
What is the SMILES notation for 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea?
The canonical SMILES for 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea is Cn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2CCC(NC(=S)NCCC[N+](=O)[O-])C2)s1.
What is the InChIKey of 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea?
The InChIKey is IIEKDIJNAJNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O4S3/c1-24-12(9-14(23-24)17(18,19)20)13-3-4-15(32-13)33(29,30)25-8-5-11(10-25)22-16(31)21-6-2-7-26(27)28/h3-4,9,11H,2,5-8,10H2,1H3,(H2,21,22,31).
What are the key properties of 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea?
1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea has a molecular weight of 526.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylpyrrolidin-3-yl]-3-(3-nitropropyl)thiourea is sourced from PubChem (CID 59715322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).