N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide

C21H21N5O2 — CID 56902329

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3ccc4nonc4c3)cc2)n1
InChIInChI=1S/C21H21N5O2/c1-14-10-15(2)26(22-14)13-16-4-7-18(8-5-16)21(27)25(3)12-17-6-9-19-20(11-17)24-28-23-19/h4-11H,12-13H2,1-3H3
InChIKeyZQNRUDCMNZAUFS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds5

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide (PubChem CID 56902329) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
PubChem CID56902329
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3ccc4nonc4c3)cc2)n1
InChIInChI=1S/C21H21N5O2/c1-14-10-15(2)26(22-14)13-16-4-7-18(8-5-16)21(27)25(3)12-17-6-9-19-20(11-17)24-28-23-19/h4-11H,12-13H2,1-3H3
InChIKeyZQNRUDCMNZAUFS-UHFFFAOYSA-N
XLogP3.36
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 49024423
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylbenzamide
CID 56895385
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200513
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
CID 74247941
N-(1-aminopropan-2-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119581708
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26071977
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454310
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
CID 56908077
2-(3,5-dimethylpyrazol-1-yl)-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide
CID 60966990
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 19456365

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide (CID 56902329) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide is Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3ccc4nonc4c3)cc2)n1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide?
The InChIKey is ZQNRUDCMNZAUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-10-15(2)26(22-14)13-16-4-7-18(8-5-16)21(27)25(3)12-17-6-9-19-20(11-17)24-28-23-19/h4-11H,12-13H2,1-3H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide has a molecular weight of 375.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 56902329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).