[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate

C19H23FN4O4S — CID 169141406

IUPAC[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate
SMILESCC(C)(C)n1nc(C2CC(F)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1NS
InChIInChI=1S/C19H23FN4O4S/c1-19(2,3)23-17(22-29)10-15(21-23)12-8-14(20)16(9-12)28-18(25)11-4-6-13(7-5-11)24(26)27/h4-7,10,12,14,16,22,29H,8-9H2,1-3H3
InChIKeySRFPOMSBBLQXIG-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.24
Rot. Bonds5

About [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate

[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate (PubChem CID 169141406) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate
PubChem CID169141406
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate
SMILESCC(C)(C)n1nc(C2CC(F)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1NS
InChIInChI=1S/C19H23FN4O4S/c1-19(2,3)23-17(22-29)10-15(21-23)12-8-14(20)16(9-12)28-18(25)11-4-6-13(7-5-11)24(26)27/h4-7,10,12,14,16,22,29H,8-9H2,1-3H3
InChIKeySRFPOMSBBLQXIG-UHFFFAOYSA-N
XLogP4.24
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate?
The IUPAC name of [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate (CID 169141406) is [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate is CC(C)(C)n1nc(C2CC(F)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1NS.
What is the InChIKey of [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate?
The InChIKey is SRFPOMSBBLQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-19(2,3)23-17(22-29)10-15(21-23)12-8-14(20)16(9-12)28-18(25)11-4-6-13(7-5-11)24(26)27/h4-7,10,12,14,16,22,29H,8-9H2,1-3H3.
What are the key properties of [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate?
[4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate has a molecular weight of 422.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-tert-butyl-5-(sulfanylamino)pyrazol-3-yl]-2-fluorocyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 169141406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).