[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate

C13H19ClN4O4 — CID 175301646

IUPAC[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H](n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H19ClN4O4/c1-13(2,3)12(19)22-16-6-4-5-9(8-16)17-11(14)10(7-15-17)18(20)21/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyFMXBGERMWZFEJR-VIFPVBQESA-N
MW330.77 g/mol
LogP2.59
Rot. Bonds3

About [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175301646) has the molecular formula C13H19ClN4O4 and a molecular weight of 330.77 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175301646
Molecular FormulaC13H19ClN4O4
Molecular Weight330.77 g/mol
Exact Mass330.11
IUPAC Name[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H](n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H19ClN4O4/c1-13(2,3)12(19)22-16-6-4-5-9(8-16)17-11(14)10(7-15-17)18(20)21/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyFMXBGERMWZFEJR-VIFPVBQESA-N
XLogP2.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
3-(5-chloro-4-nitropyrazol-1-yl)piperidine
CID 146481316
[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174680638
[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175294003
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
2-(5-chloro-4-nitropyrazol-1-yl)-5-fluoropiperidine-1-carboxylic acid
CID 118280713
[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174722000
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 138617490
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
3-(5-chloro-4-nitropyrazol-1-yl)-N-(2-ethoxyethyl)-N-methylcyclopentan-1-amine
CID 157121713
[4-(4,6-dimethoxypyrazolo[5,4-d]pyrimidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174644915
tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506559

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 175301646) is [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@H](n2ncc([N+](=O)[O-])c2Cl)C1.
What is the InChIKey of [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is FMXBGERMWZFEJR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN4O4/c1-13(2,3)12(19)22-16-6-4-5-9(8-16)17-11(14)10(7-15-17)18(20)21/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 330.77 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).