3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide

C14H13BrN6O3 — CID 19567739

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)nc2ccccc21
InChIInChI=1S/C14H13BrN6O3/c1-19-11-5-3-2-4-10(11)16-14(19)17-12(22)6-7-20-8-9(15)13(18-20)21(23)24/h2-5,8H,6-7H2,1H3,(H,16,17,22)
InChIKeyDQEUNCSLLZOVGJ-UHFFFAOYSA-N
MW393.20 g/mol
LogP2.47
Rot. Bonds5

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide (PubChem CID 19567739) has the molecular formula C14H13BrN6O3 and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
PubChem CID19567739
Molecular FormulaC14H13BrN6O3
Molecular Weight393.20 g/mol
Exact Mass392.02
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)nc2ccccc21
InChIInChI=1S/C14H13BrN6O3/c1-19-11-5-3-2-4-10(11)16-14(19)17-12(22)6-7-20-8-9(15)13(18-20)21(23)24/h2-5,8H,6-7H2,1H3,(H,16,17,22)
InChIKeyDQEUNCSLLZOVGJ-UHFFFAOYSA-N
XLogP2.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.47
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-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565850
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19567929
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19567901
methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567762

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide (CID 19567739) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide is Cn1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)nc2ccccc21.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide?
The InChIKey is DQEUNCSLLZOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O3/c1-19-11-5-3-2-4-10(11)16-14(19)17-12(22)6-7-20-8-9(15)13(18-20)21(23)24/h2-5,8H,6-7H2,1H3,(H,16,17,22).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide has a molecular weight of 393.20 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 19567739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).