2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide

C12H16FN3O — CID 166417406

IUPAC2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide
SMILESC=C(F)C(=O)Nc1c2c(nn1C(C)C)CCC2
InChIInChI=1S/C12H16FN3O/c1-7(2)16-11(14-12(17)8(3)13)9-5-4-6-10(9)15-16/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyVPEULJRVXVXSFO-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.37
Rot. Bonds3

About 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide

2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide (PubChem CID 166417406) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide
PubChem CID166417406
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide
SMILESC=C(F)C(=O)Nc1c2c(nn1C(C)C)CCC2
InChIInChI=1S/C12H16FN3O/c1-7(2)16-11(14-12(17)8(3)13)9-5-4-6-10(9)15-16/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyVPEULJRVXVXSFO-UHFFFAOYSA-N
XLogP2.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide?
The IUPAC name of 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide (CID 166417406) is 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide is C=C(F)C(=O)Nc1c2c(nn1C(C)C)CCC2.
What is the InChIKey of 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide?
The InChIKey is VPEULJRVXVXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7(2)16-11(14-12(17)8(3)13)9-5-4-6-10(9)15-16/h7H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide?
2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide has a molecular weight of 237.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 166417406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).