3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide

C14H15BrN4O4 — CID 19564652

IUPAC3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
SMILESCOc1cc(NC(=O)C(C)Cn2cc(Br)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O4/c1-9(7-18-8-10(15)6-16-18)14(20)17-11-3-12(19(21)22)5-13(4-11)23-2/h3-6,8-9H,7H2,1-2H3,(H,17,20)
InChIKeyDTJDHEKYICUFTB-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.84
Rot. Bonds6

About 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide

3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide (PubChem CID 19564652) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
PubChem CID19564652
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
SMILESCOc1cc(NC(=O)C(C)Cn2cc(Br)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O4/c1-9(7-18-8-10(15)6-16-18)14(20)17-11-3-12(19(21)22)5-13(4-11)23-2/h3-6,8-9H,7H2,1-2H3,(H,17,20)
InChIKeyDTJDHEKYICUFTB-UHFFFAOYSA-N
XLogP2.84
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
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

3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19566166
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562537
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19564609
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide (CID 19564652) is 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide is COc1cc(NC(=O)C(C)Cn2cc(Br)cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide?
The InChIKey is DTJDHEKYICUFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-9(7-18-8-10(15)6-16-18)14(20)17-11-3-12(19(21)22)5-13(4-11)23-2/h3-6,8-9H,7H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide?
3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide has a molecular weight of 383.20 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 19564652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).