N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C14H19BrN6O3 — CID 19297612

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C14H19BrN6O3/c1-10(8-20-11(2)6-13(18-20)21(23)24)14(22)16-4-3-5-19-9-12(15)7-17-19/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,22)
InChIKeyILLBWSGJJWLZQA-UHFFFAOYSA-N
MW399.25 g/mol
LogP1.90
Rot. Bonds8

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

N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19297612) has the molecular formula C14H19BrN6O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19297612
Molecular FormulaC14H19BrN6O3
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C14H19BrN6O3/c1-10(8-20-11(2)6-13(18-20)21(23)24)14(22)16-4-3-5-19-9-12(15)7-17-19/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,22)
InChIKeyILLBWSGJJWLZQA-UHFFFAOYSA-N
XLogP1.90
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568366
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568316
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568324
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538903
N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4867115
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568287
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4769951
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19297612) is N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCCCn1cc(Br)cn1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ILLBWSGJJWLZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3/c1-10(8-20-11(2)6-13(18-20)21(23)24)14(22)16-4-3-5-19-9-12(15)7-17-19/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,22).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 399.25 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19297612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).