1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea

C20H26FN5O3S — CID 66858683

IUPAC1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H26FN5O3S/c1-4-5-10-22-20(27)24-30(28,29)12-9-17-14(2)23-25(3)19(17)26-11-8-15-13-16(21)6-7-18(15)26/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,22,24,27)
InChIKeyWLFXHMNAMLIUOR-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.78
Rot. Bonds8

About 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea

1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea (PubChem CID 66858683) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea
PubChem CID66858683
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H26FN5O3S/c1-4-5-10-22-20(27)24-30(28,29)12-9-17-14(2)23-25(3)19(17)26-11-8-15-13-16(21)6-7-18(15)26/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,22,24,27)
InChIKeyWLFXHMNAMLIUOR-UHFFFAOYSA-N
XLogP2.78
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea?
The IUPAC name of 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea (CID 66858683) is 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea.
What is the SMILES notation for 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea?
The canonical SMILES for 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea is CCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea?
The InChIKey is WLFXHMNAMLIUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-4-5-10-22-20(27)24-30(28,29)12-9-17-14(2)23-25(3)19(17)26-11-8-15-13-16(21)6-7-18(15)26/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,22,24,27).
What are the key properties of 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea?
1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea has a molecular weight of 435.53 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea is sourced from PubChem (CID 66858683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).