N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C15H21BrN6O3 — CID 19540190

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCCn1cc(Br)c(CN(C)C(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C15H21BrN6O3/c1-5-20-8-12(16)13(17-20)9-19(4)15(23)10(2)7-21-11(3)6-14(18-21)22(24)25/h6,8,10H,5,7,9H2,1-4H3
InChIKeyRFOYCNVWYUNGSS-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.37
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19540190) has the molecular formula C15H21BrN6O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19540190
Molecular FormulaC15H21BrN6O3
Molecular Weight413.28 g/mol
Exact Mass412.09
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCCn1cc(Br)c(CN(C)C(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C15H21BrN6O3/c1-5-20-8-12(16)13(17-20)9-19(4)15(23)10(2)7-21-11(3)6-14(18-21)22(24)25/h6,8,10H,5,7,9H2,1-4H3
InChIKeyRFOYCNVWYUNGSS-UHFFFAOYSA-N
XLogP2.37
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 19540196
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
CID 19553692
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19536054
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19460439
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19297612
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
CID 19451944
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278324
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 19456138

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19540190) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is CCn1cc(Br)c(CN(C)C(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is RFOYCNVWYUNGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O3/c1-5-20-8-12(16)13(17-20)9-19(4)15(23)10(2)7-21-11(3)6-14(18-21)22(24)25/h6,8,10H,5,7,9H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 413.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).