2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

C12H13BrN4O4 — CID 2984161

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h3-5,8H,6H2,1-2H3,(H,14,18)
InChIKeyZALYCIUORLZMBL-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.33
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 2984161) has the molecular formula C12H13BrN4O4 and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID2984161
Molecular FormulaC12H13BrN4O4
Molecular Weight357.16 g/mol
Exact Mass356.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h3-5,8H,6H2,1-2H3,(H,14,18)
InChIKeyZALYCIUORLZMBL-UHFFFAOYSA-N
XLogP2.33
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 749070
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1100801
2-(3,5-dimethyl-4-nitropyrazolyl)-N-(2-furylmethyl)acetamide
CID 824605
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide
CID 2983815
4-bromo-1-ethyl-N-(2-furylmethyl)-1H-pyrazole-3-carboxamide
CID 753334
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-furan-2-ylmethyl-acetamide
CID 796217
N-Furan-2-ylmethyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 824595
N-(2-furylmethyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1258213
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
CID 757110
N-(2-furylmethyl)-4-(5-methyl-3-nitropyrazolyl)butanamide
CID 4054207
4-bromo-N-(furan-2-ylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268242
4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481001

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide (CID 2984161) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ZALYCIUORLZMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h3-5,8H,6H2,1-2H3,(H,14,18).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 357.16 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2984161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).