4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide

C20H21N5O3 — CID 55958656

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)Cc3ccccn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3/c1-14-19(25(27)28)15(2)24(22-14)12-16-7-9-17(10-8-16)20(26)23(3)13-18-6-4-5-11-21-18/h4-11H,12-13H2,1-3H3
InChIKeyYHUXFUNBSQWPST-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.12
Rot. Bonds6

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 55958656) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID55958656
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)Cc3ccccn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3/c1-14-19(25(27)28)15(2)24(22-14)12-16-7-9-17(10-8-16)20(26)23(3)13-18-6-4-5-11-21-18/h4-11H,12-13H2,1-3H3
InChIKeyYHUXFUNBSQWPST-UHFFFAOYSA-N
XLogP3.12
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 49024423
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 60550448
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide (CID 55958656) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide is Cc1nn(Cc2ccc(C(=O)N(C)Cc3ccccn3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is YHUXFUNBSQWPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-19(25(27)28)15(2)24(22-14)12-16-7-9-17(10-8-16)20(26)23(3)13-18-6-4-5-11-21-18/h4-11H,12-13H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 55958656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).