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

C12H13BrN4O4 — CID 1259182

IUPAC(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1[C@H](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)/t8-/m1/s1
InChIKeyZALYCIUORLZMBL-MRVPVSSYSA-N
MW357.16 g/mol
LogP2.33
Rot. Bonds5

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

(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 1259182) has the molecular formula C12H13BrN4O4 and a molecular weight of 357.16 g/mol. Its IUPAC name is (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID1259182
Molecular FormulaC12H13BrN4O4
Molecular Weight357.16 g/mol
Exact Mass356.01
IUPAC Name(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1[C@H](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)/t8-/m1/s1
InChIKeyZALYCIUORLZMBL-MRVPVSSYSA-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-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532503
(2R)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 7305681
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 2980658
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 7366781
(2R)-N-(furan-2-ylmethyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 40662422
N-(furan-2-ylmethyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534412
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 19528016
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532801
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
CID 3628349

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide (CID 1259182) is (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide is Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)NCc1ccco1.
What is the InChIKey of (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ZALYCIUORLZMBL-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide?
(2R)-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 (2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 1259182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).