3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide

C14H15BrN4O3 — CID 19564609

IUPAC3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Cn2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O3/c1-9-3-4-12(13(5-9)19(21)22)17-14(20)10(2)7-18-8-11(15)6-16-18/h3-6,8,10H,7H2,1-2H3,(H,17,20)
InChIKeyWQFOOUJQBUXLQT-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.14
Rot. Bonds5

About 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide

3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide (PubChem CID 19564609) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
PubChem CID19564609
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Name3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Cn2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O3/c1-9-3-4-12(13(5-9)19(21)22)17-14(20)10(2)7-18-8-11(15)6-16-18/h3-6,8,10H,7H2,1-2H3,(H,17,20)
InChIKeyWQFOOUJQBUXLQT-UHFFFAOYSA-N
XLogP3.14
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
(2R)-3-(4-bromopyrazol-1-yl)-N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 35529843
3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
CID 19564652
(2R)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40648018
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19566166
3-(4-bromopyrazol-1-yl)-2-methyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 19564662
methyl 4-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19566285

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide (CID 19564609) is 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide is Cc1ccc(NC(=O)C(C)Cn2cc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide?
The InChIKey is WQFOOUJQBUXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-9-3-4-12(13(5-9)19(21)22)17-14(20)10(2)7-18-8-11(15)6-16-18/h3-6,8,10H,7H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide?
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide has a molecular weight of 367.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide is sourced from PubChem (CID 19564609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).