2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide

C13H20ClN5O4 — CID 3099436

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H20ClN5O4/c1-10-12(14)13(19(21)22)16-18(10)9-11(20)15-3-2-4-17-5-7-23-8-6-17/h2-9H2,1H3,(H,15,20)
InChIKeyQZNUECZIZNBPFR-UHFFFAOYSA-N
MW345.79 g/mol
LogP0.59
Rot. Bonds7

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 3099436) has the molecular formula C13H20ClN5O4 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID3099436
Molecular FormulaC13H20ClN5O4
Molecular Weight345.79 g/mol
Exact Mass345.12
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H20ClN5O4/c1-10-12(14)13(19(21)22)16-18(10)9-11(20)15-3-2-4-17-5-7-23-8-6-17/h2-9H2,1H3,(H,15,20)
InChIKeyQZNUECZIZNBPFR-UHFFFAOYSA-N
XLogP0.59
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 674776
2-(5-Methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 2860602
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2861416
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099445
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106236
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-morpholin-4-ylethan-1-one
CID 781425
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720541
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}-N-[3-(4-morpholinyl)propyl]acetamide
CID 1921982

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 3099436) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is QZNUECZIZNBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O4/c1-10-12(14)13(19(21)22)16-18(10)9-11(20)15-3-2-4-17-5-7-23-8-6-17/h2-9H2,1H3,(H,15,20).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 345.79 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 3099436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).