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

C20H25FN4O4S — CID 90936742

IUPACbutyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
SMILESCCCCOC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H25FN4O4S/c1-4-5-11-29-20(26)23-30(27,28)12-9-17-14(2)22-24(3)19(17)25-10-8-15-13-16(21)6-7-18(15)25/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,23,26)
InChIKeyKNBTZKKKIVEYBQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.21
Rot. Bonds8

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

butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate (PubChem CID 90936742) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
PubChem CID90936742
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Namebutyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
SMILESCCCCOC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H25FN4O4S/c1-4-5-11-29-20(26)23-30(27,28)12-9-17-14(2)22-24(3)19(17)25-10-8-15-13-16(21)6-7-18(15)25/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,23,26)
InChIKeyKNBTZKKKIVEYBQ-UHFFFAOYSA-N
XLogP3.21
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The IUPAC name of butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate (CID 90936742) is butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate.
What is the SMILES notation for butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The canonical SMILES for butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate is CCCCOC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The InChIKey is KNBTZKKKIVEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-4-5-11-29-20(26)23-30(27,28)12-9-17-14(2)22-24(3)19(17)25-10-8-15-13-16(21)6-7-18(15)25/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,23,26).
What are the key properties of butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate is sourced from PubChem (CID 90936742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).