N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C16H20N4O3 — CID 46412913

IUPACN-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-11-14(12(2)19(4)17-11)9-16(21)18(3)10-13-7-5-6-8-15(13)20(22)23/h5-8H,9-10H2,1-4H3
InChIKeyULSXXOPIILPTKY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.15
Rot. Bonds5

About N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 46412913) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID46412913
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-11-14(12(2)19(4)17-11)9-16(21)18(3)10-13-7-5-6-8-15(13)20(22)23/h5-8H,9-10H2,1-4H3
InChIKeyULSXXOPIILPTKY-UHFFFAOYSA-N
XLogP2.15
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(2-bromophenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30750044
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30035013
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749972
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36918964
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 4807483
N-methyl-N-[(2-nitrophenyl)methyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46413115

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 46412913) is N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is ULSXXOPIILPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-14(12(2)19(4)17-11)9-16(21)18(3)10-13-7-5-6-8-15(13)20(22)23/h5-8H,9-10H2,1-4H3.
What are the key properties of N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-nitrophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 46412913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).