2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide

C10H13FN4O3S — CID 166417594

IUPAC2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)NC1CN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C10H13FN4O3S/c1-7(11)10(16)13-8-4-15(5-8)19(17,18)9-3-12-14(2)6-9/h3,6,8H,1,4-5H2,2H3,(H,13,16)
InChIKeyXFLBQQVASQNXHG-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.61
Rot. Bonds4

About 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide

2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide (PubChem CID 166417594) has the molecular formula C10H13FN4O3S and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide
PubChem CID166417594
Molecular FormulaC10H13FN4O3S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)NC1CN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C10H13FN4O3S/c1-7(11)10(16)13-8-4-15(5-8)19(17,18)9-3-12-14(2)6-9/h3,6,8H,1,4-5H2,2H3,(H,13,16)
InChIKeyXFLBQQVASQNXHG-UHFFFAOYSA-N
XLogP-0.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide (CID 166417594) is 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide is C=C(F)C(=O)NC1CN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide?
The InChIKey is XFLBQQVASQNXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3S/c1-7(11)10(16)13-8-4-15(5-8)19(17,18)9-3-12-14(2)6-9/h3,6,8H,1,4-5H2,2H3,(H,13,16).
What are the key properties of 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide?
2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide has a molecular weight of 288.30 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166417594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).