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

C14H19BrN6O3 — CID 19460439

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)C(C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19BrN6O3/c1-5-19-12(11(15)7-16-19)8-18(4)14(22)10(3)20-9(2)6-13(17-20)21(23)24/h6-7,10H,5,8H2,1-4H3
InChIKeyLTDDBGHHKTXKBV-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.30
Rot. Bonds6

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19460439) has the molecular formula C14H19BrN6O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19460439
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)C(C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19BrN6O3/c1-5-19-12(11(15)7-16-19)8-18(4)14(22)10(3)20-9(2)6-13(17-20)21(23)24/h6-7,10H,5,8H2,1-4H3
InChIKeyLTDDBGHHKTXKBV-UHFFFAOYSA-N
XLogP2.30
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.30
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-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19464691
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-bromo-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19460376
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19460342
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[1-(2-ethylpyrazol-3-yl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538936
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19540190
N-[(1-ethylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538770

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19460439) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is CCn1ncc(Br)c1CN(C)C(=O)C(C)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is LTDDBGHHKTXKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-5-19-12(11(15)7-16-19)8-18(4)14(22)10(3)20-9(2)6-13(17-20)21(23)24/h6-7,10H,5,8H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 399.25 g/mol, XLogP of 2.30, 6 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-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19460439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).