[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate

C14H22N4O4 — CID 174819617

IUPAC[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C)CNCCC1n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)12(19)22-14(4)9-15-6-5-11(14)17-8-10(7-16-17)18(20)21/h7-8,11,15H,5-6,9H2,1-4H3
InChIKeyIYYPPVFDCRLLNY-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.67
Rot. Bonds3

About [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate

[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 174819617) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate
PubChem CID174819617
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C)CNCCC1n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)12(19)22-14(4)9-15-6-5-11(14)17-8-10(7-16-17)18(20)21/h7-8,11,15H,5-6,9H2,1-4H3
InChIKeyIYYPPVFDCRLLNY-UHFFFAOYSA-N
XLogP1.67
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

4,4-difluoro-3-(4-nitropyrazol-1-yl)piperidine
CID 144894585
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
4-(4-nitropyrazol-1-yl)pyrrolidin-3-ol
CID 63705005
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
2-methyl-1-[3-(4-nitropyrazol-1-yl)azetidin-1-yl]propan-2-ol
CID 142395517
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate (CID 174819617) is [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(C)CNCCC1n1cc([N+](=O)[O-])cn1.
What is the InChIKey of [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is IYYPPVFDCRLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)12(19)22-14(4)9-15-6-5-11(14)17-8-10(7-16-17)18(20)21/h7-8,11,15H,5-6,9H2,1-4H3.
What are the key properties of [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate?
[3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitropyrazol-1-yl)piperidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174819617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).