N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C16H22ClF2N3O — CID 4769673

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H22ClF2N3O/c1-8(12-6-10-3-4-11(12)5-10)20-13(23)7-22-9(2)14(17)15(21-22)16(18)19/h8,10-12,16H,3-7H2,1-2H3,(H,20,23)
InChIKeyTVUFCGVSDLJTGH-UHFFFAOYSA-N
MW345.82 g/mol
LogP3.72
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 4769673) has the molecular formula C16H22ClF2N3O and a molecular weight of 345.82 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
PubChem CID4769673
Molecular FormulaC16H22ClF2N3O
Molecular Weight345.82 g/mol
Exact Mass345.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H22ClF2N3O/c1-8(12-6-10-3-4-11(12)5-10)20-13(23)7-22-9(2)14(17)15(21-22)16(18)19/h8,10-12,16H,3-7H2,1-2H3,(H,20,23)
InChIKeyTVUFCGVSDLJTGH-UHFFFAOYSA-N
XLogP3.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.72
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-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 4769673) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is Cc1c(Cl)c(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is TVUFCGVSDLJTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2N3O/c1-8(12-6-10-3-4-11(12)5-10)20-13(23)7-22-9(2)14(17)15(21-22)16(18)19/h8,10-12,16H,3-7H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 345.82 g/mol, XLogP of 3.72, 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-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 4769673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).