N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide

C17H23F2N3O2 — CID 166424158

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1ccn(CC(F)F)n1)CC1CCC2(CCC2)O1
InChIInChI=1S/C17H23F2N3O2/c1-2-16(23)21(10-13-5-9-22(20-13)12-15(18)19)11-14-4-8-17(24-14)6-3-7-17/h2,5,9,14-15H,1,3-4,6-8,10-12H2
InChIKeyUQSSOVVKDHIPKT-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.76
Rot. Bonds7

About N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide

N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide (PubChem CID 166424158) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide
PubChem CID166424158
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1ccn(CC(F)F)n1)CC1CCC2(CCC2)O1
InChIInChI=1S/C17H23F2N3O2/c1-2-16(23)21(10-13-5-9-22(20-13)12-15(18)19)11-14-4-8-17(24-14)6-3-7-17/h2,5,9,14-15H,1,3-4,6-8,10-12H2
InChIKeyUQSSOVVKDHIPKT-UHFFFAOYSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide (CID 166424158) is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide is C=CC(=O)N(Cc1ccn(CC(F)F)n1)CC1CCC2(CCC2)O1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?
The InChIKey is UQSSOVVKDHIPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-2-16(23)21(10-13-5-9-22(20-13)12-15(18)19)11-14-4-8-17(24-14)6-3-7-17/h2,5,9,14-15H,1,3-4,6-8,10-12H2.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide has a molecular weight of 339.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-(5-oxaspiro[3.4]octan-6-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166424158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).