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

C14H19BrN6O3 — CID 19553692

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)N(C)Cc1nn(CC)cc1Br)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H19BrN6O3/c1-4-13(20-7-10(6-16-20)21(23)24)14(22)18(3)9-12-11(15)8-19(5-2)17-12/h6-8,13H,4-5,9H2,1-3H3
InChIKeySRXGQHYAIWFYJE-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.38
Rot. Bonds7

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

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19553692) has the molecular formula C14H19BrN6O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19553692
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)N(C)Cc1nn(CC)cc1Br)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H19BrN6O3/c1-4-13(20-7-10(6-16-20)21(23)24)14(22)18(3)9-12-11(15)8-19(5-2)17-12/h6-8,13H,4-5,9H2,1-3H3
InChIKeySRXGQHYAIWFYJE-UHFFFAOYSA-N
XLogP2.38
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.38
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
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19540190
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
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]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558434
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
CID 19451944
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
N-[(1-ethylpyrazol-3-yl)methyl]-N,2-dimethyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19540165
N-[3-(diethylamino)propyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551809

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide (CID 19553692) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)N(C)Cc1nn(CC)cc1Br)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is SRXGQHYAIWFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-4-13(20-7-10(6-16-20)21(23)24)14(22)18(3)9-12-11(15)8-19(5-2)17-12/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 399.25 g/mol, XLogP of 2.38, 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-methyl-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).