2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide

C13H19BrN4O3 — CID 1101532

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H19BrN4O3/c1-9-12(14)13(18(20)21)15-17(9)8-11(19)16(2)10-6-4-3-5-7-10/h10H,3-8H2,1-2H3
InChIKeyLNLGGHUMQUQBCU-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide (PubChem CID 1101532) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
PubChem CID1101532
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H19BrN4O3/c1-9-12(14)13(18(20)21)15-17(9)8-11(19)16(2)10-6-4-3-5-7-10/h10H,3-8H2,1-2H3
InChIKeyLNLGGHUMQUQBCU-UHFFFAOYSA-N
XLogP2.65
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cycloheptylacetamide
CID 1509848
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
N-Cyclohexyl-N-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 752935
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
1-(Azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749098
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-morpholin-4-ylethan-1-one
CID 781425
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2884302
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106233
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-2-methylpiperidine
CID 3887419

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide (CID 1101532) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)C1CCCCC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide?
The InChIKey is LNLGGHUMQUQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-9-12(14)13(18(20)21)15-17(9)8-11(19)16(2)10-6-4-3-5-7-10/h10H,3-8H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexyl-N-methylacetamide has a molecular weight of 359.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 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-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 1101532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).