2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide

C13H22ClN5O3 — CID 3106236

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
SMILESCCN(CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H22ClN5O3/c1-4-17(5-2)8-6-7-15-11(20)9-18-10(3)12(14)13(16-18)19(21)22/h4-9H2,1-3H3,(H,15,20)
InChIKeyFCWJBZQCSUOBTP-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.60
Rot. Bonds9

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide (PubChem CID 3106236) has the molecular formula C13H22ClN5O3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
PubChem CID3106236
Molecular FormulaC13H22ClN5O3
Molecular Weight331.80 g/mol
Exact Mass331.14
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
SMILESCCN(CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H22ClN5O3/c1-4-17(5-2)8-6-7-15-11(20)9-18-10(3)12(14)13(16-18)19(21)22/h4-9H2,1-3H3,(H,15,20)
InChIKeyFCWJBZQCSUOBTP-UHFFFAOYSA-N
XLogP1.60
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099436
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylbutanamide
CID 757094
2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2861416
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
4-chloro-3-nitro-5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazole
CID 749630
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide (CID 3106236) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide is CCN(CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide?
The InChIKey is FCWJBZQCSUOBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O3/c1-4-17(5-2)8-6-7-15-11(20)9-18-10(3)12(14)13(16-18)19(21)22/h4-9H2,1-3H3,(H,15,20).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide has a molecular weight of 331.80 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide is sourced from PubChem (CID 3106236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).