4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide

C17H20FN3OS — CID 30859144

IUPAC4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide
SMILESCn1nc2c(c1NC(=O)CCCSc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H20FN3OS/c1-21-17(14-4-2-5-15(14)20-21)19-16(22)6-3-11-23-13-9-7-12(18)8-10-13/h7-10H,2-6,11H2,1H3,(H,19,22)
InChIKeyRHGGDHFBOZWQGF-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.56
Rot. Bonds6

About 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide

4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide (PubChem CID 30859144) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide
PubChem CID30859144
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide
SMILESCn1nc2c(c1NC(=O)CCCSc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H20FN3OS/c1-21-17(14-4-2-5-15(14)20-21)19-16(22)6-3-11-23-13-9-7-12(18)8-10-13/h7-10H,2-6,11H2,1H3,(H,19,22)
InChIKeyRHGGDHFBOZWQGF-UHFFFAOYSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide (CID 30859144) is 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide is Cn1nc2c(c1NC(=O)CCCSc1ccc(F)cc1)CCC2.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide?
The InChIKey is RHGGDHFBOZWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-21-17(14-4-2-5-15(14)20-21)19-16(22)6-3-11-23-13-9-7-12(18)8-10-13/h7-10H,2-6,11H2,1H3,(H,19,22).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide?
4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide has a molecular weight of 333.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide is sourced from PubChem (CID 30859144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).