(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H15F2N3O — CID 98344581

IUPAC(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccn(CC(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15F2N3O/c14-11(15)7-18-4-3-12(17-18)16-13(19)10-6-8-1-2-9(10)5-8/h1-4,8-11H,5-7H2,(H,16,17,19)/t8-,9-,10+/m0/s1
InChIKeyITYBBZKWFYICJB-LPEHRKFASA-N
MW267.28 g/mol
LogP2.30
Rot. Bonds4

About (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98344581) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98344581
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccn(CC(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15F2N3O/c14-11(15)7-18-4-3-12(17-18)16-13(19)10-6-8-1-2-9(10)5-8/h1-4,8-11H,5-7H2,(H,16,17,19)/t8-,9-,10+/m0/s1
InChIKeyITYBBZKWFYICJB-LPEHRKFASA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98344581) is (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1ccn(CC(F)F)n1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is ITYBBZKWFYICJB-LPEHRKFASA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-11(15)7-18-4-3-12(17-18)16-13(19)10-6-8-1-2-9(10)5-8/h1-4,8-11H,5-7H2,(H,16,17,19)/t8-,9-,10+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98344581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).