methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate

C13H21N5O4 — CID 133441214

IUPACmethyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate
SMILESCCc1nn(C)c(NC2CCN(C(=O)OC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4/c1-4-10-11(18(20)21)12(16(2)15-10)14-9-5-7-17(8-6-9)13(19)22-3/h9,14H,4-8H2,1-3H3
InChIKeyVTNSNYPKKXDHMC-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate

methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate (PubChem CID 133441214) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate
PubChem CID133441214
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Namemethyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate
SMILESCCc1nn(C)c(NC2CCN(C(=O)OC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4/c1-4-10-11(18(20)21)12(16(2)15-10)14-9-5-7-17(8-6-9)13(19)22-3/h9,14H,4-8H2,1-3H3
InChIKeyVTNSNYPKKXDHMC-UHFFFAOYSA-N
XLogP1.53
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate (CID 133441214) is methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate is CCc1nn(C)c(NC2CCN(C(=O)OC)CC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate?
The InChIKey is VTNSNYPKKXDHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-4-10-11(18(20)21)12(16(2)15-10)14-9-5-7-17(8-6-9)13(19)22-3/h9,14H,4-8H2,1-3H3.
What are the key properties of methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate?
methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 133441214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).