2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide

C16H18FN3O2S — CID 71808487

IUPAC2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)c2c1CCOC2
InChIInChI=1S/C16H18FN3O2S/c1-20-15-6-7-22-9-13(15)14(19-20)8-18-16(21)10-23-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H,18,21)
InChIKeyXCUUXGQNKAPZCD-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.04
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide (PubChem CID 71808487) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
PubChem CID71808487
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)c2c1CCOC2
InChIInChI=1S/C16H18FN3O2S/c1-20-15-6-7-22-9-13(15)14(19-20)8-18-16(21)10-23-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H,18,21)
InChIKeyXCUUXGQNKAPZCD-UHFFFAOYSA-N
XLogP2.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide (CID 71808487) is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide is Cn1nc(CNC(=O)CSc2ccc(F)cc2)c2c1CCOC2.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The InChIKey is XCUUXGQNKAPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-20-15-6-7-22-9-13(15)14(19-20)8-18-16(21)10-23-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H,18,21).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide has a molecular weight of 335.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).