methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate

C13H20N4O4 — CID 66017343

IUPACmethyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate
SMILESCCCc1nn(C)c(N2CCCC2C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-6-9-11(17(19)20)12(15(2)14-9)16-8-5-7-10(16)13(18)21-3/h10H,4-8H2,1-3H3
InChIKeyIXRVPRAMDCFSAR-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.42
Rot. Bonds5

About methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate

methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate (PubChem CID 66017343) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate
PubChem CID66017343
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate
SMILESCCCc1nn(C)c(N2CCCC2C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-6-9-11(17(19)20)12(15(2)14-9)16-8-5-7-10(16)13(18)21-3/h10H,4-8H2,1-3H3
InChIKeyIXRVPRAMDCFSAR-UHFFFAOYSA-N
XLogP1.42
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate (CID 66017343) is methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate is CCCc1nn(C)c(N2CCCC2C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate?
The InChIKey is IXRVPRAMDCFSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-6-9-11(17(19)20)12(15(2)14-9)16-8-5-7-10(16)13(18)21-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate?
methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 66017343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).