N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide

C13H17BrN6O3 — CID 19478631

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2c([N+](=O)[O-])c(C)nn2C)n1
InChIInChI=1S/C13H17BrN6O3/c1-5-19-6-9(14)10(16-19)7-17(3)13(21)12-11(20(22)23)8(2)15-18(12)4/h6H,5,7H2,1-4H3
InChIKeyKGVJCZUNSYBNAX-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.89
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478631) has the molecular formula C13H17BrN6O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19478631
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2c([N+](=O)[O-])c(C)nn2C)n1
InChIInChI=1S/C13H17BrN6O3/c1-5-19-6-9(14)10(16-19)7-17(3)13(21)12-11(20(22)23)8(2)15-18(12)4/h6H,5,7H2,1-4H3
InChIKeyKGVJCZUNSYBNAX-UHFFFAOYSA-N
XLogP1.89
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.89
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]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278324
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558391
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558434
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
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]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19540190
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
4-bromo-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 19507618
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
CID 19553692

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide (CID 19478631) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2c([N+](=O)[O-])c(C)nn2C)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KGVJCZUNSYBNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-5-19-6-9(14)10(16-19)7-17(3)13(21)12-11(20(22)23)8(2)15-18(12)4/h6H,5,7H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 385.22 g/mol, XLogP of 1.89, 5 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,1,3-trimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).