2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone

C10H13ClN4O3 — CID 749630

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C10H13ClN4O3/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-4-2-3-5-13/h2-6H2,1H3
InChIKeyMDUCDUWNLXGGLC-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.38
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 749630) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID749630
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C10H13ClN4O3/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-4-2-3-5-13/h2-6H2,1H3
InChIKeyMDUCDUWNLXGGLC-UHFFFAOYSA-N
XLogP1.38
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.38
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
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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-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 753115
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434
1-(4-Chloro-3,5-dimethyl-1-pyrazolyl)-2-(5-methyl-3-nitro-1-pyrazolyl)ethanone
CID 1257352
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720541
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 755340
2-(5-Methyl-3-nitropyrazolyl)-1-pyrrolidinylethan-1-one
CID 1101528
2-(4-Chloro-5-methyl-3-nitropyrazolyl)acetamide
CID 1270477

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 749630) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is MDUCDUWNLXGGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-4-2-3-5-13/h2-6H2,1H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 272.69 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 749630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).