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

C14H19BrN6O3 — CID 19557935

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H19BrN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRDZARKZLPFEUAC-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.09
Rot. Bonds7

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19557935) 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19557935
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H19BrN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRDZARKZLPFEUAC-UHFFFAOYSA-N
XLogP2.09
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
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-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19296758
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]propanamide
CID 19296799
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281732
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539255
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19557935) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is CCn1ncc(Br)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is RDZARKZLPFEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 399.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19557935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).