N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C22H29N3O — CID 11935022

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29N3O/c1-15-21(16(2)25(24-15)14-17-6-4-3-5-7-17)13-23-22(26)12-20-11-18-8-9-19(20)10-18/h3-7,18-20H,8-14H2,1-2H3,(H,23,26)/t18-,19+,20-/m0/s1
InChIKeyPVKPAQQVDFTNNF-ZCNNSNEGSA-N
MW351.49 g/mol
LogP3.99
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 11935022) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID11935022
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29N3O/c1-15-21(16(2)25(24-15)14-17-6-4-3-5-7-17)13-23-22(26)12-20-11-18-8-9-19(20)10-18/h3-7,18-20H,8-14H2,1-2H3,(H,23,26)/t18-,19+,20-/m0/s1
InChIKeyPVKPAQQVDFTNNF-ZCNNSNEGSA-N
XLogP3.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 19335808
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19408171
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 36923501
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739313
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[benzyl(ethyl)amino]acetamide
CID 18129608

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 11935022) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is PVKPAQQVDFTNNF-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H29N3O/c1-15-21(16(2)25(24-15)14-17-6-4-3-5-7-17)13-23-22(26)12-20-11-18-8-9-19(20)10-18/h3-7,18-20H,8-14H2,1-2H3,(H,23,26)/t18-,19+,20-/m0/s1.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 351.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 11935022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).