N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C16H23F2N3O — CID 4098349

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H23F2N3O/c1-9-5-14(16(17)18)20-21(9)8-15(22)19-10(2)13-7-11-3-4-12(13)6-11/h5,10-13,16H,3-4,6-8H2,1-2H3,(H,19,22)
InChIKeyMRDDKGSOAPBVGT-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.07
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 4098349) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
PubChem CID4098349
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H23F2N3O/c1-9-5-14(16(17)18)20-21(9)8-15(22)19-10(2)13-7-11-3-4-12(13)6-11/h5,10-13,16H,3-4,6-8H2,1-2H3,(H,19,22)
InChIKeyMRDDKGSOAPBVGT-UHFFFAOYSA-N
XLogP3.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 4098349) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is Cc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is MRDDKGSOAPBVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-9-5-14(16(17)18)20-21(9)8-15(22)19-10(2)13-7-11-3-4-12(13)6-11/h5,10-13,16H,3-4,6-8H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 311.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 4098349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).