N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

C21H26FN7OS — CID 60517738

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnnn2C2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H26FN7OS/c1-21(2,3)17-12-18(28(25-17)16-10-8-14(22)9-11-16)23-19(30)13-31-20-24-26-27-29(20)15-6-4-5-7-15/h8-12,15H,4-7,13H2,1-3H3,(H,23,30)
InChIKeyWTXGIWMBLCWZHU-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.14
Rot. Bonds6

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (PubChem CID 60517738) has the molecular formula C21H26FN7OS and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
PubChem CID60517738
Molecular FormulaC21H26FN7OS
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnnn2C2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H26FN7OS/c1-21(2,3)17-12-18(28(25-17)16-10-8-14(22)9-11-16)23-19(30)13-31-20-24-26-27-29(20)15-6-4-5-7-15/h8-12,15H,4-7,13H2,1-3H3,(H,23,30)
InChIKeyWTXGIWMBLCWZHU-UHFFFAOYSA-N
XLogP4.14
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (CID 60517738) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is CC(C)(C)c1cc(NC(=O)CSc2nnnn2C2CCCC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is WTXGIWMBLCWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7OS/c1-21(2,3)17-12-18(28(25-17)16-10-8-14(22)9-11-16)23-19(30)13-31-20-24-26-27-29(20)15-6-4-5-7-15/h8-12,15H,4-7,13H2,1-3H3,(H,23,30).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 443.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 60517738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).