N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide

C21H24FN3O — CID 167974748

IUPACN-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide
SMILESCN(C(=O)c1ccc(-n2cccn2)c(F)c1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24FN3O/c1-24(20-16-8-13-7-14(10-16)11-17(20)9-13)21(26)15-3-4-19(18(22)12-15)25-6-2-5-23-25/h2-6,12-14,16-17,20H,7-11H2,1H3
InChIKeyBLHGAVXJEWWDDC-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.91
Rot. Bonds3

About N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide

N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide (PubChem CID 167974748) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide
PubChem CID167974748
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide
SMILESCN(C(=O)c1ccc(-n2cccn2)c(F)c1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24FN3O/c1-24(20-16-8-13-7-14(10-16)11-17(20)9-13)21(26)15-3-4-19(18(22)12-15)25-6-2-5-23-25/h2-6,12-14,16-17,20H,7-11H2,1H3
InChIKeyBLHGAVXJEWWDDC-UHFFFAOYSA-N
XLogP3.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide (CID 167974748) is N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide is CN(C(=O)c1ccc(-n2cccn2)c(F)c1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide?
The InChIKey is BLHGAVXJEWWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-24(20-16-8-13-7-14(10-16)11-17(20)9-13)21(26)15-3-4-19(18(22)12-15)25-6-2-5-23-25/h2-6,12-14,16-17,20H,7-11H2,1H3.
What are the key properties of N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide?
N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide has a molecular weight of 353.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-fluoro-N-methyl-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 167974748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).