ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate

C11H16N4O4 — CID 103080502

IUPACethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-3-19-11(16)8-5-4-6-14(8)10-9(15(17)18)7-13(2)12-10/h7-8H,3-6H2,1-2H3
InChIKeyDNVYBZHVIVCRRU-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.86
Rot. Bonds4

About ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate

ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 103080502) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID103080502
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Nameethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-3-19-11(16)8-5-4-6-14(8)10-9(15(17)18)7-13(2)12-10/h7-8H,3-6H2,1-2H3
InChIKeyDNVYBZHVIVCRRU-UHFFFAOYSA-N
XLogP0.86
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.86
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

ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
ethyl 1-(3-amino-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 114051037

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate (CID 103080502) is ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is DNVYBZHVIVCRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-3-19-11(16)8-5-4-6-14(8)10-9(15(17)18)7-13(2)12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate?
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103080502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).