2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C12H17ClN4O3 — CID 879108

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C12H17ClN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyBENCVBCEONUBEL-MRVPVSSYSA-N
MW300.75 g/mol
LogP2.15
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 879108) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID879108
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C12H17ClN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyBENCVBCEONUBEL-MRVPVSSYSA-N
XLogP2.15
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.15
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-amino-3,5-dimethylpyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 43382384
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 7319199
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124698919
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 51389969
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779092

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 879108) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC[C@H]1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is BENCVBCEONUBEL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 300.75 g/mol, XLogP of 2.15, 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-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 879108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).