2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide

C14H14BrClN4O3 — CID 2976156

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1Cl
InChIInChI=1S/C14H14BrClN4O3/c1-7-4-5-10(6-11(7)16)17-14(21)9(3)19-8(2)12(15)13(18-19)20(22)23/h4-6,9H,1-3H3,(H,17,21)
InChIKeyXRFABGQXUQUZFB-UHFFFAOYSA-N
MW401.65 g/mol
LogP4.02
Rot. Bonds4

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide (PubChem CID 2976156) has the molecular formula C14H14BrClN4O3 and a molecular weight of 401.65 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide
PubChem CID2976156
Molecular FormulaC14H14BrClN4O3
Molecular Weight401.65 g/mol
Exact Mass399.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1Cl
InChIInChI=1S/C14H14BrClN4O3/c1-7-4-5-10(6-11(7)16)17-14(21)9(3)19-8(2)12(15)13(18-19)20(22)23/h4-6,9H,1-3H3,(H,17,21)
InChIKeyXRFABGQXUQUZFB-UHFFFAOYSA-N
XLogP4.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide (CID 2976156) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1Cl.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide?
The InChIKey is XRFABGQXUQUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O3/c1-7-4-5-10(6-11(7)16)17-14(21)9(3)19-8(2)12(15)13(18-19)20(22)23/h4-6,9H,1-3H3,(H,17,21).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide has a molecular weight of 401.65 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 2976156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).