N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide

C14H15BrN4O3 — CID 19458387

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)Cc2c(Br)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN4O3/c1-9-4-5-10(6-12(9)19(21)22)14(20)17(2)8-13-11(15)7-16-18(13)3/h4-7H,8H2,1-3H3
InChIKeyNLNXVAXFBAMHOA-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.67
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 19458387) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID19458387
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)Cc2c(Br)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN4O3/c1-9-4-5-10(6-12(9)19(21)22)14(20)17(2)8-13-11(15)7-16-18(13)3/h4-7H,8H2,1-3H3
InChIKeyNLNXVAXFBAMHOA-UHFFFAOYSA-N
XLogP2.67
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.67
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-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748040
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide (CID 19458387) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)Cc2c(Br)cnn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is NLNXVAXFBAMHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-9-4-5-10(6-12(9)19(21)22)14(20)17(2)8-13-11(15)7-16-18(13)3/h4-7H,8H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 367.20 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 19458387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).